Comparison of experimental and calculated M-ligand bond lengths (Å) of complexes (
\\n\\n
Released this past November, the list is based on data collected from the Web of Science and highlights some of the world’s most influential scientific minds by naming the researchers whose publications over the previous decade have included a high number of Highly Cited Papers placing them among the top 1% most-cited.
\\n\\nWe wish to congratulate all of the researchers named and especially our authors on this amazing accomplishment! We are happy and proud to share in their success!
Note: Edited in March 2021
\\n"}]',published:!0,mainMedia:{caption:"Highly Cited",originalUrl:"/media/original/117"}},components:[{type:"htmlEditorComponent",content:'IntechOpen is proud to announce that 191 of our authors have made the Clarivate™ Highly Cited Researchers List for 2020, ranking them among the top 1% most-cited.
\n\nThroughout the years, the list has named a total of 261 IntechOpen authors as Highly Cited. Of those researchers, 69 have been featured on the list multiple times.
\n\n\n\nReleased this past November, the list is based on data collected from the Web of Science and highlights some of the world’s most influential scientific minds by naming the researchers whose publications over the previous decade have included a high number of Highly Cited Papers placing them among the top 1% most-cited.
\n\nWe wish to congratulate all of the researchers named and especially our authors on this amazing accomplishment! We are happy and proud to share in their success!
Note: Edited in March 2021
\n'}],latestNews:[{slug:"intechopen-supports-asapbio-s-new-initiative-publish-your-reviews-20220729",title:"IntechOpen Supports ASAPbio’s New Initiative Publish Your Reviews"},{slug:"webinar-introduction-to-open-science-wednesday-18-may-1-pm-cest-20220518",title:"Webinar: Introduction to Open Science | Wednesday 18 May, 1 PM CEST"},{slug:"step-in-the-right-direction-intechopen-launches-a-portfolio-of-open-science-journals-20220414",title:"Step in the Right Direction: IntechOpen Launches a Portfolio of Open Science Journals"},{slug:"let-s-meet-at-london-book-fair-5-7-april-2022-olympia-london-20220321",title:"Let’s meet at London Book Fair, 5-7 April 2022, Olympia London"},{slug:"50-books-published-as-part-of-intechopen-and-knowledge-unlatched-ku-collaboration-20220316",title:"50 Books published as part of IntechOpen and Knowledge Unlatched (KU) Collaboration"},{slug:"intechopen-joins-the-united-nations-sustainable-development-goals-publishers-compact-20221702",title:"IntechOpen joins the United Nations Sustainable Development Goals Publishers Compact"},{slug:"intechopen-signs-exclusive-representation-agreement-with-lsr-libros-servicios-y-representaciones-s-a-de-c-v-20211123",title:"IntechOpen Signs Exclusive Representation Agreement with LSR Libros Servicios y Representaciones S.A. de C.V"},{slug:"intechopen-expands-partnership-with-research4life-20211110",title:"IntechOpen Expands Partnership with Research4Life"}]},book:{item:{type:"book",id:"9279",leadTitle:null,fullTitle:"Concepts, Applications and Emerging Opportunities in Industrial Engineering",title:"Concepts, Applications and Emerging Opportunities in Industrial Engineering",subtitle:null,reviewType:"peer-reviewed",abstract:"From their initial focus in manufacturing, the industrial engineering principles, tools, and techniques have spread across a spectrum of application areas. Topics covered in this book apply to this continuum of application, including operations planning, safety, quality, production control, inventory management, operations research, supply chain management, and continuous improvement. This edited book comes at an opportune time. It incorporates new knowledge and expertise in a rapidly changing engineering discipline that is a vital force in a wide range of manufacturing, service, educational, and government organizations. Such concepts as lean systems, sustainability, systems thinking, data analytics, and additive manufacturing, as well as utilization of advanced computer software, have further expanded industrial engineering’s breadth. Each chapter reflects important aspects of these advances.",isbn:"978-1-83880-936-2",printIsbn:"978-1-83880-935-5",pdfIsbn:"978-1-83880-937-9",doi:"10.5772/intechopen.83281",price:119,priceEur:129,priceUsd:155,slug:"concepts-applications-and-emerging-opportunities-in-industrial-engineering",numberOfPages:270,isOpenForSubmission:!1,isInWos:null,isInBkci:!1,hash:"9bfa87f9b627a5468b7c1e30b0eea07a",bookSignature:"Gary Moynihan",publishedDate:"January 7th 2021",coverURL:"https://cdn.intechopen.com/books/images_new/9279.jpg",numberOfDownloads:6411,numberOfWosCitations:0,numberOfCrossrefCitations:0,numberOfCrossrefCitationsByBook:0,numberOfDimensionsCitations:2,numberOfDimensionsCitationsByBook:1,hasAltmetrics:0,numberOfTotalCitations:2,isAvailableForWebshopOrdering:!0,dateEndFirstStepPublish:"May 19th 2020",dateEndSecondStepPublish:"June 9th 2020",dateEndThirdStepPublish:"August 8th 2020",dateEndFourthStepPublish:"October 27th 2020",dateEndFifthStepPublish:"December 26th 2020",currentStepOfPublishingProcess:5,indexedIn:"1,2,3,4,5,6,7",editedByType:"Edited by",kuFlag:!1,featuredMarkup:null,editors:[{id:"16974",title:"Dr.",name:"Gary",middleName:null,surname:"Moynihan",slug:"gary-moynihan",fullName:"Gary Moynihan",profilePictureURL:"https://mts.intechopen.com/storage/users/16974/images/system/16974.jpg",biography:"Gary Moynihan is a Professor and Associate Department Head for Civil, Construction, and Environmental Engineering at the University of Alabama, and was formerly with the Department of Industrial Engineering. He received BS (Chemistry) and MBA (Operations Management) degrees from Rensselaer Polytechnic Institute, and a Ph.D. (Industrial Engineering) from the University of Central Florida. Dr. Moynihan’s primary areas of research are project management, operations analysis, information systems development, and the application of industrial engineering techniques. Dr. Moynihan co-founded and served as Assistant Director for the U.S. Department of Energy-funded Alabama Industrial Assessment Center. He has published over 120 articles in books, journals, and conference proceedings, and has five software copyrights. Prior to joining The University of Alabama, Dr. Moynihan held positions in the aerospace, computer, and chemical processing industries.",institutionString:"University of Alabama, Tuscaloosa",position:null,outsideEditionCount:0,totalCites:0,totalAuthoredChapters:"5",totalChapterViews:"0",totalEditedBooks:"2",institution:{name:"University of Alabama, Tuscaloosa",institutionURL:null,country:{name:"United States of America"}}}],equalEditorOne:null,equalEditorTwo:null,equalEditorThree:null,coeditorOne:null,coeditorTwo:null,coeditorThree:null,coeditorFour:null,coeditorFive:null,topics:[{id:"799",title:"Industrial Engineering",slug:"industrial-engineering-and-management-industrial-engineering"}],chapters:[{id:"74074",title:"Introductory Chapter: Background and Current Trends in Industrial Engineering",doi:"10.5772/intechopen.94606",slug:"introductory-chapter-background-and-current-trends-in-industrial-engineering",totalDownloads:502,totalCrossrefCites:0,totalDimensionsCites:0,hasAltmetrics:0,abstract:null,signatures:"Gary P. Moynihan",downloadPdfUrl:"/chapter/pdf-download/74074",previewPdfUrl:"/chapter/pdf-preview/74074",authors:[{id:"16974",title:"Dr.",name:"Gary",surname:"Moynihan",slug:"gary-moynihan",fullName:"Gary Moynihan"}],corrections:null},{id:"73361",title:"D Minus 1 Production Scenario: Production Model for Produced Hospital Furniture",doi:"10.5772/intechopen.93691",slug:"d-minus-1-production-scenario-production-model-for-produced-hospital-furniture",totalDownloads:406,totalCrossrefCites:0,totalDimensionsCites:0,hasAltmetrics:0,abstract:"Many kinds of production systems are used in medical equipment industries, one of which is through the work-in-process (WIP) buffer control system and feeding material scenarios to assure ability of the process to produce the expected throughput. The production model, known as the D minus 1 production scenario, is used to control production activities at the factory to be carried out using the day minus 1 rule. This rule is a time-based buffer production scenario in 1 day, ending at the finished goods assembly station used as the zero point (D0), from each workstation, pushed for one consecutive day to the beginning of the buffer. With the success of providing WIP buffers on D-1 and D-2 days, the product is certain to be ready on time. Production activities are modeled as Heaviside step function of the various processes involved therein. Production schedule, also production simulation, can be planned through a production dashboard provided for this purpose. Customers demand transformed to an integrated production schedule throughout the production flow, followed by production dispatching and execution. The integrated production schedule includes the supply of raw components, welding, paint, and product assembly to meet on time deliveries.",signatures:"Susanto Sudiro",downloadPdfUrl:"/chapter/pdf-download/73361",previewPdfUrl:"/chapter/pdf-preview/73361",authors:[{id:"321691",title:"Ph.D.",name:"Susanto",surname:"Sudiro",slug:"susanto-sudiro",fullName:"Susanto Sudiro"}],corrections:null},{id:"73262",title:"Continuous Improvement",doi:"10.5772/intechopen.93638",slug:"continuous-improvement",totalDownloads:322,totalCrossrefCites:0,totalDimensionsCites:0,hasAltmetrics:0,abstract:"The principles and concepts originated mainly in Toyota in the 1950s and now presented in models such as Lean Thinking, Shingo Model, and The Toyota Way itself are powerful ideas to bring success to organizations, but the path is not easy. In theory, there are two main features to reach effective and sustainable success, the right vision (True North) and continuous improvement toward that vision. Those two main features are as easy to understand as they are difficult to accomplish. Even when senior leaders have full understanding and belief, the effective implementation on a daily basis is an enormous challenge. This chapter will show how organizations can implement sustainable and stable continuous improvement systems. It will describe the principles that must be followed, the necessary requirements that must be fulfilled, the way the organizations must be structured in teams, the necessary routines, and all the practical steps necessary to reach that sustainable and stable continuous improvement system.",signatures:"Dinis Carvalho",downloadPdfUrl:"/chapter/pdf-download/73262",previewPdfUrl:"/chapter/pdf-preview/73262",authors:[{id:"322097",title:"Prof.",name:"Jose",surname:"Dinis-Carvalho",slug:"jose-dinis-carvalho",fullName:"Jose Dinis-Carvalho"}],corrections:null},{id:"72719",title:"A Service Management Metric with Origin in Plant Management",doi:"10.5772/intechopen.93139",slug:"a-service-management-metric-with-origin-in-plant-management",totalDownloads:399,totalCrossrefCites:0,totalDimensionsCites:0,hasAltmetrics:0,abstract:"The discipline of industrial engineering (IE) was originated in the US by Frederick W. Taylor, who first applied what he termed scientific management to machine shop management in the 1880s. IE expanded world-wide with applications of work measurement to all manner of manufacturing, then to services. A century later, as the Japanese practice of Total Productive Maintenance (TPM) became known in the US, the associated equipment management metric Overall Equipment Effectiveness (OEE) became well-known as a production metric that could be applied to individual manufacturing machines, production lines, and the overall production system. In this chapter, illustrations of the calculation of OEE are provided, along with modification of the three OEE inputs (availability, performance efficiency, and quality rate) to create a new service management metric Overall Service Effectiveness (OSE). Definitions and measures of service quality are reviewed. The first published application of OSE was to a city public transportation system, and is reviewed as a prototype. Essentially, applications of OSE require the industrial engineer to define service-specific measures of availability, processing rate, and quality at the management’s level of interest: work station, process, or system. The data collected to calculate OSE will also point toward actions that would improve OSE.",signatures:"Robert G. Batson",downloadPdfUrl:"/chapter/pdf-download/72719",previewPdfUrl:"/chapter/pdf-preview/72719",authors:[{id:"226364",title:"Dr.",name:"Robert",surname:"Batson",slug:"robert-batson",fullName:"Robert Batson"}],corrections:null},{id:"73522",title:"Industrial Safety Management Using Innovative and Proactive Strategies",doi:"10.5772/intechopen.93797",slug:"industrial-safety-management-using-innovative-and-proactive-strategies",totalDownloads:814,totalCrossrefCites:0,totalDimensionsCites:0,hasAltmetrics:0,abstract:"Safety is considered a top priority due to its significance in safeguarding human lives and properties, especially in high-risk industrial sectors such as aviation, oil and gas, construction, transportation, steel manufacturing, and mining industries. These industries are plagued by workplace injuries, illnesses, and fatalities because of the dangerous work environments. As such, it is very vital to integrate safety into every work process in any industrial environment just like quality is built into products and services. It is important to establish and execute an effective safety management system to prevent the risks of irreversible accidents. This chapter begins with a background to safety management in industrial engineering and a discussion of the various issues of industrial safety management. It follows with an extensive description of existing and commonly used safety performance measurement methods. Several case studies are used to explain the methods and explore the important application areas relevant to most industrial sectors. The techniques and tools for safety data collection, analysis, and sharing are introduced together with their applications for safety management. The last section explains how emerging technologies can be implemented in most industrial sectors to enhance safety management.",signatures:"Siyuan Song and Ibukun Awolusi",downloadPdfUrl:"/chapter/pdf-download/73522",previewPdfUrl:"/chapter/pdf-preview/73522",authors:[{id:"323367",title:"Dr.",name:"Ibukun",surname:"Awolusi",slug:"ibukun-awolusi",fullName:"Ibukun Awolusi"},{id:"323375",title:"Dr.",name:"Siyuan",surname:"Song",slug:"siyuan-song",fullName:"Siyuan Song"}],corrections:null},{id:"72898",title:"Integrated Lean-Green-Six Sigma Practices to Improve the Performance of the Manufacturing Industry",doi:"10.5772/intechopen.93276",slug:"integrated-lean-green-six-sigma-practices-to-improve-the-performance-of-the-manufacturing-industry",totalDownloads:350,totalCrossrefCites:0,totalDimensionsCites:1,hasAltmetrics:0,abstract:"To survive in the global competitive market, the manufacturing organization must adopt changes in technologies and strategies into their processes on a continuous basis. So, nowadays, Lean, Green, and Six Sigma became business process strategies, which are employed in most of the organization to enhance their manufacturing performance. However, the significant information is that these strategies are implemented sequentially instead of simultaneously. The objective of this chapter is to propose an integrated Lean- Green-Six Sigma strategic framework for manufacturing industries that effectively implementing this approach will lead business processes to achieve operational, financial, social, and environmental growth. This will also guide the practitioner and academician those who are working on manufacturing strategies.",signatures:"Lokpriya M. Gaikwad and Vivek K. Sunnapwar",downloadPdfUrl:"/chapter/pdf-download/72898",previewPdfUrl:"/chapter/pdf-preview/72898",authors:[{id:"246830",title:"Prof.",name:"Lokpriya Mohanrao",surname:"Gaikwad",slug:"lokpriya-mohanrao-gaikwad",fullName:"Lokpriya Mohanrao Gaikwad"},{id:"251857",title:"Dr.",name:"Vivek K.",surname:"Sunnapwar",slug:"vivek-k.-sunnapwar",fullName:"Vivek K. Sunnapwar"}],corrections:null},{id:"73438",title:"A Hybrid Human-Data Methodology for the Conception of Operational Performance Management Systems",doi:"10.5772/intechopen.93631",slug:"a-hybrid-human-data-methodology-for-the-conception-of-operational-performance-management-systems",totalDownloads:334,totalCrossrefCites:0,totalDimensionsCites:0,hasAltmetrics:0,abstract:"To excel in the overall business performance, daily processes and activities connected to produce a good or service need to be outperformed. Even though there is extensive literature on performance management and performance management systems, there is still no consensus over the conceptual model of such systems, in what is designated as Operational Performance Management Systems (OPMS). This chapter proposes a new approach to conceive feasible and desirable OPMS tools to assist managers on controlling and responding to operational needs, by combining Design Thinking (DT) and Data Analytics (DA), that provide holistic and deep business knowledge, as well as a data-driven based management. The authors conduct an empirical application through a case study within the context of a European airport’s Baggage Handling System (BHS). The case study procedure follows the proposed methodology’s stages, where the authors construct the problem space with a wide array of collected data, along with the solution exploration and refinement.",signatures:"Diogo Ginjo Jantarada and Antonio Grilo",downloadPdfUrl:"/chapter/pdf-download/73438",previewPdfUrl:"/chapter/pdf-preview/73438",authors:[{id:"321875",title:"M.Sc.",name:"Diogo Ginjo",surname:"Jantarada",slug:"diogo-ginjo-jantarada",fullName:"Diogo Ginjo Jantarada"},{id:"321876",title:"Prof.",name:"Antonio",surname:"Grilo",slug:"antonio-grilo",fullName:"Antonio Grilo"}],corrections:null},{id:"73057",title:"Exploring the Project Risk Management: Highlighting the Soft Side of Project Management",doi:"10.5772/intechopen.93501",slug:"exploring-the-project-risk-management-highlighting-the-soft-side-of-project-management",totalDownloads:427,totalCrossrefCites:0,totalDimensionsCites:0,hasAltmetrics:0,abstract:"The majority of the approaches to managing project risk follow the logic of process groups. Project Management Institute (PMI) has 29 tools and techniques related to risk management process groups. Consequently, engineering and business schools have been accused of educating managers with sharp analytical skills but little understanding of social problems. The literature suggests that too much attention is focused on learning the techniques and formalities of risk management but not enough on the advanced issues of management. Also, the literature argues that there are two approaches to project management (hard and soft). The hard side only covers part of the managerial aspects which helps to manage foreseeable uncertainties. However, unforeseeable uncertainties need skills that related to soft side approaches such as emotional intelligence, navigating the organization’s culture, risk attitude, participative leadership style, and managing the relationship with stakeholders. This study provides an intensive review of the literature to discuss the need for integrating the hard and soft sides of management to achieve an effective risk management process. In addition, it proposes a conceptual framework that provides guidelines to enhance overall risk management efficiency.",signatures:"Muhammad T. Hatamleh",downloadPdfUrl:"/chapter/pdf-download/73057",previewPdfUrl:"/chapter/pdf-preview/73057",authors:[{id:"321693",title:"Ph.D. Student",name:"Muhammad T.",surname:"Hatamleh",slug:"muhammad-t.-hatamleh",fullName:"Muhammad T. Hatamleh"}],corrections:null},{id:"73283",title:"Linear Programming Optimization Techniques for Addis Ababa Public Bus Transport",doi:"10.5772/intechopen.93629",slug:"linear-programming-optimization-techniques-for-addis-ababa-public-bus-transport",totalDownloads:618,totalCrossrefCites:0,totalDimensionsCites:0,hasAltmetrics:1,abstract:"Anbessa City Bus Service Enterprise (ACBSE) is the only public enterprise that provides transport services in the city of Addis Ababa. The enterprise uses a fixed bus schedule system to serve passengers in more than 125 routes. However, the current bus assignment and scheduling system are becoming a challenge in the company’s operational performances. The objective of this paper is to develop an optimum bus assignment method using linear programming (LP). After a thorough analysis of the existing bus scheduling system, the LP model is developed and used to determine the optimal number of busses for each route in four shifts. The output of the LP-model is then validated with the performances of the existing systems. The findings of the study showed that the new model reveals better performances on the operating costs, bus utilization, and trips and distance covered compared with the existing scheduling system. The bus utilization is improved by the new system and cut costs on the one hand and improves the service quality to passengers on the other hand. The authors recommended the enterprise to adopt the new bus assignment system so that busses can be assigned based on the demand distribution of passengers for each route at a given shift.",signatures:"Eshetie Berhan and Daniel Kitaw",downloadPdfUrl:"/chapter/pdf-download/73283",previewPdfUrl:"/chapter/pdf-preview/73283",authors:[{id:"323329",title:"Associate Prof.",name:"Eshetie",surname:"Berhan",slug:"eshetie-berhan",fullName:"Eshetie Berhan"},{id:"325423",title:"Prof.",name:"Daniel",surname:"Kitaw",slug:"daniel-kitaw",fullName:"Daniel Kitaw"}],corrections:null},{id:"73233",title:"Impact of ICT to Improve of the Manufacturing in a SME Biomedical of Mexicali, Mexico",doi:"10.5772/intechopen.93585",slug:"impact-of-ict-to-improve-of-the-manufacturing-in-a-sme-biomedical-of-mexicali-mexico",totalDownloads:343,totalCrossrefCites:0,totalDimensionsCites:0,hasAltmetrics:0,abstract:"This work presents a way to optimize the manufacturing processes in a small biomedical industry considered in the micro-, small-, and medium-sized enterprises (SME) group and located in the Mexicali city, using a specialized software that act as design and test of a new model, being the COSIMIR (Cell Oriented Simulation of Industrial Robots) software. With this software was designed a new industrial process in a workstation separated of the main step of a manufacturing line, where are fabricated biomechanical knees pads. The process was made as a manual activity in a work station and had to be separated from the conveyor belt of the main activities, because where previously made by an automatized device that was failing continually and was delaying the delivery to the next steps of the manufacturing processes and to the customers as a final product fabricated in this industry. In this place of the company, an operation was made to organize the biomechanical knee in a plastic container with divisions and to be transported safe and quickly to other area by a conveyor belt with linear process flow. The investigation was conducted from 2018 to 2019.",signatures:"Roberto Carlos Valdés Hernández, Juan Gabriel Lopez Hernandez, Adelaida Figueroa Villanueva and Vidblain Amaro Ortega",downloadPdfUrl:"/chapter/pdf-download/73233",previewPdfUrl:"/chapter/pdf-preview/73233",authors:[{id:"321026",title:"Dr.",name:"Gustavo",surname:"Lopez",slug:"gustavo-lopez",fullName:"Gustavo Lopez"},{id:"328683",title:"Dr.",name:"Roberto Carlos",surname:"Valdés Hernández",slug:"roberto-carlos-valdes-hernandez",fullName:"Roberto Carlos Valdés Hernández"},{id:"329329",title:"Dr.",name:"Adelaida Figueroa",surname:"Villanueva",slug:"adelaida-figueroa-villanueva",fullName:"Adelaida Figueroa Villanueva"},{id:"329330",title:"Dr.",name:"Vidblain Amaro",surname:"Ortega",slug:"vidblain-amaro-ortega",fullName:"Vidblain Amaro Ortega"}],corrections:null},{id:"73213",title:"Fuzzy Monte Carlo Simulation to Optimize Resource Planning and Operations",doi:"10.5772/intechopen.93632",slug:"fuzzy-monte-carlo-simulation-to-optimize-resource-planning-and-operations",totalDownloads:399,totalCrossrefCites:0,totalDimensionsCites:1,hasAltmetrics:0,abstract:"Resources planning and operations are essential concerns and specialty areas within industrial engineering and project management. Crew configuration plays a significant role in resource planning and operations. Crew configuration inefficiency is one of the most common reasons for the low productivity of manpower. Resources planning contains some inherent uncertainties and risks because it is an estimate of unknown values. Many factors affect resource planning. Some of these factors are fuzzy variables such as expert’s judgment, and some of them are random variables such as direct cost of equipment. The objective of this chapter is to present a method that combines fuzzy logic and Monte Carlo simulation (MCS) for the selection of the best crew configuration to perform a certain task. The model presented in this chapter is a joint propagation method based on both the probability theory of MCS and the possibility theory of fuzzy arithmetic. The research outcomes indicate that the presented model can reduce the duration and cost of a certain task, which will help reduce the cost and duration of the project.",signatures:"Mohammad Ammar Alzarrad",downloadPdfUrl:"/chapter/pdf-download/73213",previewPdfUrl:"/chapter/pdf-preview/73213",authors:[{id:"227043",title:"Dr.",name:"Ammar",surname:"Alzarrad",slug:"ammar-alzarrad",fullName:"Ammar Alzarrad"}],corrections:null},{id:"73342",title:"Weapon Target Assignment",doi:"10.5772/intechopen.93665",slug:"weapon-target-assignment",totalDownloads:495,totalCrossrefCites:0,totalDimensionsCites:0,hasAltmetrics:0,abstract:"This chapter is mainly based on an important sector of operation research-weapon’s assignment (WTA) problem which is a well-known application of optimization techniques. While we discuss about WTA, we need some common terms to be discussed first. In this section, we first introduce WTA problem and then we present some prerequisites such as optimization model, its classification, LP, NLP, SP and their classifications, and applications of SP. We also discuss some relevant software tools we use to optimize the problems. The weapon target assignment problem (WTA) is a class of combinatorial optimization problems present in the fields of optimization and operations research. It consists of finding an optimal assignment of a set of weapons of various types to a set of targets in order to maximize the total expected damage done to the opponent. The WTA problem can be formulated as a nonlinear integer programming problem and is known to be NP-complete. There are constraints on weapons available of various types and on the minimum number of weapons by type to be assigned to various targets. The constraints are linear, and the objective function is nonlinear. The objective function is formulated in terms of probability of damage of various targets weighted by their military value.",signatures:"Mohammad Babul Hasan and Yaindrila Barua",downloadPdfUrl:"/chapter/pdf-download/73342",previewPdfUrl:"/chapter/pdf-preview/73342",authors:[{id:"322070",title:"Prof.",name:"Mohammad Babul",surname:"Hasan",slug:"mohammad-babul-hasan",fullName:"Mohammad Babul Hasan"}],corrections:null},{id:"74370",title:"Automotive Industrial Supply Chain Performance Evaluation under Uncertain Constraints on Cloud Computing System",doi:"10.5772/intechopen.93679",slug:"automotive-industrial-supply-chain-performance-evaluation-under-uncertain-constraints-on-cloud-compu",totalDownloads:463,totalCrossrefCites:0,totalDimensionsCites:0,hasAltmetrics:0,abstract:"Performance evaluation is a critical and complex task as well as uncertain demands for automotive supply chain. Several methods are applied and adopted to deal with current situations and maintain competitiveness such as fuzzy logic, neuro fuzzy, agent (multi) based evaluation, etc. However, such systems are not rapid enough to respond customer requirements by real-time on mobile cloud computing system. There are many companies that operate under the first tier company as subcontractors on the same goal. Cloud computing system is capable to monitor real-time production processes for every subcontractor to assist the 1st tier to make decision and respond customer effectively. Daily monitoring data of all subcontractors in the supply chain are stored in the central database and finally the performance evaluation can be done. The implication is cost reduction of the whole supply chain and increase competitiveness as well as continuous process improvement for all.",signatures:"Suthep Butdee",downloadPdfUrl:"/chapter/pdf-download/74370",previewPdfUrl:"/chapter/pdf-preview/74370",authors:[{id:"322601",title:"Associate Prof.",name:"Suthep",surname:"Butdee",slug:"suthep-butdee",fullName:"Suthep Butdee"}],corrections:null},{id:"73431",title:"An Investigation of the Metal Additive Manufacturing Issues and Perspective for Solutions Approach",doi:"10.5772/intechopen.93630",slug:"an-investigation-of-the-metal-additive-manufacturing-issues-and-perspective-for-solutions-approach",totalDownloads:539,totalCrossrefCites:0,totalDimensionsCites:0,hasAltmetrics:0,abstract:"Metal Additive Manufacturing (MAM) is delivering a new revolution in producing three-dimensional parts from metal-based material. MAM can fabricate metallic parts with complex geometry. However, this type of Additive Manufacturing (AM) is also impacted by several issues, challenges, and defects, which influence product quality and process sustainability. In this chapter, a review has been made on the types of small to medium-sized metallic parts currently manufactured using the MAM method. Then, investigation was undertaken to analyze the defects, challenges, and issues inherent to the design for additive manufacturing, by using MAM method. MAM-related obstacles are discussed in depth in this chapter and these obstacles occur in all size of metal printed parts. The reasons and solutions presented by previous researchers of these obstacles are discussed as well. A potential approach based on the author’s knowledge and analysis for solving these issues and challenges is suggested in this chapter. Based on the author’s conclusion, the MAM is not limited by part size, material, or geometry. In order to validate the potential solutions developed by the author of this work, performing actual MAM process is required and a local visit to manufacturing factories are also important to visualize these challenges and issues.",signatures:"Omar Ahmed Al-Shebeeb",downloadPdfUrl:"/chapter/pdf-download/73431",previewPdfUrl:"/chapter/pdf-preview/73431",authors:[{id:"322096",title:"Dr.",name:"Omar",surname:"Al-Shebeeb",slug:"omar-al-shebeeb",fullName:"Omar Al-Shebeeb"}],corrections:null}],productType:{id:"1",title:"Edited Volume",chapterContentType:"chapter",authoredCaption:"Edited by"},subseries:null,tags:null},relatedBooks:[{type:"book",id:"6535",title:"Contemporary Issues and Research in Operations Management",subtitle:null,isOpenForSubmission:!1,hash:"1cda5f95443dc740a295ff54da00793f",slug:"contemporary-issues-and-research-in-operations-management",bookSignature:"Gary P. 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The mass media play a critical role in people’s self‐image by informing and reflecting what people consider to be beautiful or attractive. One\x3c!-- Please check the edits in the sentence "One of the ways in which they..." for correctness.
Body image is a multidimensional construct that refers to one’s perception of and attitudes about the size and shape of one’s body. It has both a perceptual component that refers to how we see our body size, shape, weight, physical characteristics, performance, and movement, and an evaluative component, which refers to how we feel about these attributes and how those feelings influence our behaviors [1]. Body dissatisfaction is experienced when one perceives that their body falls short of the societal ideal in terms of size and/or shape, regardless of a person’s objective size or shape. In other words, body dissatisfaction is influenced not only by how we interpret societal ideals, but by how we perceive ourselves. Therefore, body dissatisfaction and perceptions of beauty are inextricably linked. Body dissatisfaction is the number one risk factor for a number of unhealthy behaviors, including eating disorders and chronic dieting. Therefore, a delineation of the origins of body dissatisfaction is important not just for theories of perceptions of beauty, but for clinical and practical implications.
\nIn modern times, most people living in developed countries encounter mass media (e.g. television, music videos, movies, and magazines) on a daily basis. Thin ideal images often accompany various advertised products, the pairing of which reinforces the idea that if you buy or use a particular product, you, too, can be beautiful. In the past two decades, there has been an abundance of empirical research concerning the impact of exposure to idealized bodies in the media on how people perceive and evaluate their own bodies. Most of this research has been on women, among whom the idea that ‘thin is beautiful’ is prevalent. Correlational studies typically examine the association between naturalistic media consumption and various body image constructs, such as body perception, ideal body size, and body dissatisfaction. Experimental studies typically expose participants to photographs of very thin and attractive models under varying conditions and measure the participant’s subsequent body image. The latter type of studies can advance our understanding of the causal effects of media on body image. Several meta‐analytic reviews of such studies have been conducted with regard to these findings. The first meta‐analysis of the effects of exposure to thin ideal media was conducted by Groesz et al. [2], who examined 25 experimental studies conducted between 1983 and 1998 involving a total of 2292 participants. They concluded that women’s body image was significantly more negative after viewing thin media images, as compared to after viewing control images or images of average‐sized or plus‐sized models, and that this effect was moderate in size.
\nAlthough the previous meta‐analysis was limited to experimental studies, Grabe et al. [3] conducted a meta‐analysis of both experimental and correlational studies examining the link between media exposure and body dissatisfaction, as well as internalization of the thin ideal—the extent to which someone believes that a very slender body type is beautiful—in women. They reviewed 90 studies and concluded that media exposure was associated with decreased body satisfaction in women and that this effect was moderate in size. They also concluded that media exposure was associated with increased internalization of the thin ideal across 23 studies and that the effect size was moderate.
\nThere is a robust empirical support for the idea that exposure to idealized body images in traditional forms of media (e.g. magazines and television) affects perceptions of beauty and appearance concerns by leading women to internalize a very slender female body type as ideal or beautiful. There is also support for the idea that exposure to the thin ideal is associated with body dissatisfaction in the moment among women. While most of the research on this topic has been conducted with female participants, there is also some research on male participants. Men’s and women’s body ideals vary considerably across Western culture, where most of this research has been conducted. While women’s idealized body is slim, men’s body ideal is lean, but well‐defined and muscular. Blond [4] conducted a meta‐analysis of experimental research concerning the effects of exposure to media featuring the male muscular ideal on men’s body image. In her review of 15 studies with a total of 1085 participants, she concluded that exposure to images of idealized male bodies caused men to feel more dissatisfied with their own bodies and that the effect size was small. In sum, we can say that the association between exposure to idealized body images in the media and body dissatisfaction holds true for both men and women, with the effect in women being slightly stronger than in men. There is no established cause for this gender difference to date.
\nAlthough it has been established that exposure to idealized bodies in the media has significant effects on how both men and women want to look (and, sometimes, how they think they do look), it is important to emphasize that not all individuals respond to viewing idealized images in the same way. Research has revealed various individual differences that moderate the impact of exposure to idealized images on body image. For example, a person’s psychological motives for viewing thin ideal media images can determine whether and how they affect that individual’s self‐perceptions of beauty.
\nSocial comparison refers to an individual’s tendency to compare oneself to other people and has been found to moderate the impact of exposure to idealized media. Tiggemann and McGill [5] found that the effects of thin‐ideal advertisements on mood and body dissatisfaction were mediated by social comparison in a sample of 126 undergraduate women such that women who engaged in more social comparison experienced more negative mood and body dissatisfaction after exposure to magazine advertisements containing images of thin‐idealized female beauty. Indeed, social comparison, as either a psychological trait or state, is a reliable moderator of the impact of idealized media exposure on both men and women. For example, Galioto and Crowther [6] found that trait social comparison as measured by a self‐report questionnaire predicted increased body dissatisfaction among undergraduate males who viewed muscular idealized men in advertisements. Moreover, Tiggemann et al. [7] further investigated the role of cognitive processing in the impact of idealized images on mood and body dissatisfaction. They found that instructing women to engage in social comparison processing (e.g. asking the participant to rate how much she would like her body to look like that of a thin model) of thin‐ideal images led to greater negative mood and body dissatisfaction as compared to control. Interestingly, they also found that giving women fantasy processing instructions (i.e. imagining oneself in the place of a thin model) led to improved mood as compared to control. Similar results have been found by others [8]. In sum, the way that idealized images are cognitively processed is a key determinant in terms of the impact those images have on an individual’s self‐perceptions of attractiveness or beauty. But little is yet known about why some people are more at risk for comparing themselves to idealized images.
\nTrait, dietary restraint has been found to moderate individuals’ responses to idealized body images found in the media. Mills et al. [8] found that restrained eaters (i.e. chronic dieters) are differentially impacted by exposure to thin ideal media as compared to unrestrained eaters. Restrained eaters frequently attempt to lose weight by restricting what they eat. We concluded that restrained eaters may be susceptible to a ‘thin fantasy’ when viewing ideal body images. Specifically, restrained eaters, but not unrestrained eaters, rated both their ideal and current body as thinner and felt more attractive as a result of viewing ideal body images in magazine advertisements. This effect was further moderated by thinness attainability beliefs. Specifically, the immediate enhancement of women’s feelings of attractiveness following exposure to the thin ideal was stronger when dieters were led to believe that they could lose weight through dieting, as compared to when they were told that losing weight is extremely difficult. In other words, under certain conditions, thin ideal media images can actually make women feel better about their appearance. These effects are presumed to be short‐lived, although no research to date has examined how long self‐enhancement lasts after exposure to thin ideal images.
\nFurther evidence that the context of the idealized images is important in terms of their psychological impact comes from a recent study by Veldhuis et al. [9]. The authors found that when self‐improvement messages accompanied images of idealized bodies, exposure increased body satisfaction in a sample of undergraduate men and women, as compared to self‐evaluation messages or control. Knobloch‐Westerwick [10] also found that women, who made self‐improvement (versus self‐evaluation) social comparisons in response to thin‐ideal images, had improved body satisfaction as opposed to decreased body satisfaction. In other words, the messages that accompany idealized body images commonly found in the media make a difference in terms of how people feel about their bodies after looking at them.
\nLastly, the psychological construct of body appreciation, or the extent to which one allows negative body‐related information to be rejected and positive information to be accepted, is an individual difference variable that has been found to be protective against some of the negative psychological impacts that stem from exposure to idealized media images. Andrew et al. [11] found that, in a sample of university women, participants with low body appreciation experienced increased body dissatisfaction after exposure to thin‐ideal advertisements whereas individuals with high body appreciation did not. This lends support to the idea that women, who have a positive bias in their perceptions of their body, are less likely to experience a negative shift in body image in response to exposure to thin ideal media images.
\nBody dissatisfaction is a major predictor of the development of clinically disordered eating. While it oversimplifies the psychopathology of eating disorders to suggest that exposure to thin ideal images causes eating disorders, thin ideal images do have significant health implications. For both women and men, the development of unhealthy weight control practices can result from body dissatisfaction, such as strict or chronic dieting, excessive exercise, and steroid use. To mitigate the negative effects of thin ideal exposure on the health and well‐being of their viewers, it has been suggested that magazines should contain disclaimer labels if a photo has been retouched. In 2009, Australia’s National Advisory Group on Body Image endorsed the use of warning labels by the advertising, media, and fashion industries to indicate digitally altered images. Other countries have considered a similar public policy. Retouching of magazine photos can include enhancements of skin tone or texture, hair, or make‐up, but most attention has been paid to retouching related to models’ weight and shape. Photos are often altered by magazines so that flesh is trimmed off in areas like the stomach and thighs, giving the appearance of a slimmer body. The idea is that if women were aware that media images are not real, they could distance themselves psychologically from unrealistic beauty standards and therefore not be influenced by them. Unfortunately, results from this line of research suggest that disclaimer labels are generally not very effective in terms of minimizing the negative effects of thin ideal images on viewers’ body image, mood/confidence, or intention to diet [12, 13]. In addition, a popular media literacy campaign aimed at diminishing the negative effects of exposure to the thin ideal (i.e. a 75‐second Dove Evolution video, showing all of the effort that goes into producing a photo of a model who looks flawless) did not improve how women feel about their own appearance [14]. Clearly, cultural beauty standards as communicated by the media are very powerful messages. Even knowing that thin ideal images are not real does not stop women from wanting to achieve those standards of beauty.
\nIt could be that the mass media affect their audience not only by reinforcing beauty ideals (‘thin is beautiful’) or by eliciting immediate changes in terms of how people perceive and evaluate their own appearance, but also by influencing perceived norms. Experimental findings demonstrate that perceptions of what is considered to be ‘average’, influence how individuals feel about their own bodies, and can even affect eating behavior [12, 13]. In other words, one of the reasons that media‐portrayed thin ideal images can be harmful is because they skew what people think of as being ‘normal’ or typical in a given population. There is no research to date directly testing the question of whether media images change people’s perceptions of what is considered average or typical. However, there is indirect evidence to support this idea. Studies show that women generally want their bodies to appear a certain way depending on (1) what they think other people find attractive and (2) what they think the average person looks like.
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Despite the fact that they can contribute to body dissatisfaction, mass media featuring thin ideal images are popular forms of media. Many women and men often choose to expose themselves to idealized body images as featured in the media. This apparent paradox has received little attention to date in the literature. Recently, we examined whether individuals dissatisfied with their bodies are actually more likely to seek out media featuring frequent images of idealized bodies [14]. We hypothesized that the correlation between thin‐ideal media exposure and body dissatisfaction is bi‐directional, and that people who feel bad about their appearance may actually consume higher levels of such media. It was predicted that young women who were induced to feel dissatisfied with their bodies would gravitate toward choosing media featuring thin‐idealized content. In two experimental studies, a negative body image rumination task was used to induce body dissatisfaction. Participants were then asked to select their choice of different media (appearance‐related versus non‐appearance‐related) for an ostensible market research task. We found that young women who had just ruminated about being unhappy with their bodies disproportionately, selected magazine or online video media that featured thin, idealized body imagery over non‐appearance‐related media. In other words, young women who had been instructed to think about not liking their bodies then gravitated toward thinness‐related media that focused on dieting, fitness, health, and beauty. These findings warrant further replication, but suggest that people who are unhappy with their appearance turn to the media that feature thin, beautiful models, possibly for advice or information, or to see advertised products aimed at bringing aspects of one’s appearance closer to the perceived ideal [14].
\nMore and more people encounter online media on a daily basis. The Internet is commonly used for social networking (i.e. online activities that create and maintain interpersonal relationships with family, friends, and acquaintances). Social media are particularly popular among female young adults, a group in which body dissatisfaction is common [15]. Facebook, the most popular social media platform in the world, boasts over one billion daily users, with three‐quarters of online American adults logging on [16]. Instagram, a popular photo‐sharing application, has 600 million users, half of whom use it daily, with 35% using it several times a day [16]. The majority of online 18–29 year olds use Facebook and more than half of these individuals use Instagram [16]. These social media platforms and others—such as YouTube, Snapchat, and Pinterest—have a visual element and involve users posting photos of themselves for others to see and on which to comment. Contemporary media platforms are changing how people internalize beauty ideals, how they try to control how other people see them and how they get feedback from others about how they look.
\nMost households worldwide have home Internet access, and, in some countries, children, adolescents, and young adults identify social media sites as their primary online communication activity [17]. Given that both social media use and body dissatisfaction are pervasive among adolescent and young adult women, it is not surprising that media and body image research is expanding into this new media domain. The tripartite model of influence proposes that peers, parents, and media are the main sources of the development of body image and eating disturbances. Furthermore, research shows that appearance comparison at least partially mediates the relationships between these sociocultural factors and eating and weight‐related behaviors [18]. Each of these three sociocultural factors converges on social media.
\nUntil the past 5 years, research on Internet exposure, perceptions of beauty, and body image concerns was virtually non‐existent. In line with research on traditional forms of mass media and body image, recent correlational studies reveal that social media use is linked to body image concerns and self‐objectification both among men and women [19–28]. Also, much like the relationship between the traditional media and body image ideals, the link between social media use and body image is not straightforward; it appears to be affected by various psychological factors, such as individual differences in the tendency to compare one’s appearance to others’. When people compare themselves to others they consider to be superior to themselves and it is known as upward social comparison. Downward social comparison is when people compare themselves to others, they consider to be inferior on some dimension. Exactly which individual and situational factors determine social comparison processes on social media remain to be empirically tested. But because social comparison moderates the effects of traditional media on viewers, as reviewed above, it is likely that these psychological processes also play a role in the effects of social media on users.
\nUnlike traditional forms of media like television, movies, and magazines, social media sites are designed to actively engage the user. Since there are many ways for users to engage with online media, such as scrolling through newsfeeds and profiles, commenting on other users’ posts, seeing who else has liked/commented/endorsed posts, or creating and uploading their own content, it is difficult to tease apart exactly how online media are related to perceptions of beauty. Researchers have started to use various research methods to study the link between online media exposure and appearance concerns (e.g. qualitative data, correlational studies, and experimental simulated social media use) that may or may not be analogous to how people use social media in the real world. For instance, researchers have begun to bring social media into the laboratory for study. When women passively view mock social media profiles versus models in magazines, there appears to be no difference between the media types in terms of subsequent increases in appearance comparison and body image dissatisfaction [19]. Although some researchers find that adolescent girls’ time spent on the Internet is positively correlated with internalization of the thin ideal, body surveillance, and drive for thinness, experimental studies suggest that mere exposure to one’s own social media account does not negatively or immediately impact young women’s appearance concerns [21, 26, 27].
\nOne of the unique aspects of social media, versus traditional media, is that they are made up of communication with peers and/or public figures. It is the elements of interactivity and connectedness that make social media distinct from other media forms and rife with opportunities for users to perceive, compare, and internalize standards of beauty. Traditional media literacy efforts may have helped people think critically about how photos of models and celebrities are frequently edited by advertisers and editors, and how they display completely unrealistic standards of beauty. However, social media platforms expose users to photos of real‐world peers, which may dissuade people from critically analyzing the images they see on social media. In truth, users can present their ideal selves through editing, enhancing, and embellishing their online images and appearance [28]. More research is needed to determine whether social media users engage in selective presentation of their own appearance, but overlook the notion that other users have done the same.
\nPeople can engage in a variety of behaviors related to perceptions of beauty in online forms of media. Examples include taking multiple selfies and choosing to post only the flattering photos, using camera filters to enhance the appearance of a person’s face, and photo‐shopping body parts to make them appear thinner. Research is just starting to examine the relations between these types of self‐presentation strategies on social media and well‐being (body image and appearance self‐esteem) among women. A study of online dating website users found that individuals commonly managed their online profile by posting selfies of which they felt especially proud [29]. It is not yet known whether self‐presentation strategies like photo enhancement actually improve body image and appearance self‐esteem (by allowing users to present an idealized version of themselves to others) or whether they worsen appearance concerns because they perpetuate an evaluation of and focus on physical appearance.
\nIt seems that people who post photos of themselves on social media probably do so when they feel
Popular social media platforms have begun to acknowledge the risks inherent in exposure to certain types of photos. At this time, Instagram has banned hashtags such as ‘thinspiration’ and ‘proanorexia’ because Instagram views them as actively promoting self‐harm. These are terms that would be familiar to many social media users (particularly young women) and alert viewers to photos that are meant to glorify very thin bodies. Before content associated with eating disorders is shown, a graphic‐images warning and link to the National Eating Disorders website is displayed. Other appearance‐related hashtags, such as ‘sopretty’, ‘attractive’, ‘bikinibody’, and ‘everybodyisbeautiful’ are, at present, no longer searchable on the photo‐sharing application [31]. Although it is not clear what the impetus was for Instagram to enact these guidelines, advocacy groups generally applaud these types of content moderation efforts aimed at the prevention of disordered eating and body image disturbances.
\nIn summary, research that addresses the question of whether posting, modifying, and viewing photos on social media hurts or helps women’s body image and appearance self‐esteem is currently underway. The available evidence and theory point to exposure to thin, idealized photos online, and taking and retouching selfies—which may masquerade as promoting body positivity and esteem—as particularly risky behaviors in terms of body image and self‐esteem.
\nOne of the ways in which the media affect perceptions of beauty is through the common use of very thin and attractive models, known as the thin ideal, which reinforces the idea that ‘thin is beautiful’. We summarized the research literature on the mass media, both traditional media and online social media, and how they appear to interact with psychological factors to impact appearance concerns and body image disturbances. While correlational studies show a clear link between exposure to thin ideal media images and body dissatisfaction, the results of experimental studies are more mixed. The most reliable finding in the literature is that exposure to thin media images makes women want to be thinner. In other words, there is strong support for the idea that traditional forms of media (e.g. magazines, music videos) affect perceptions of beauty and appearance concerns by leading women to internalize a very slender body type as ideal or beautiful. We further suggest that the media affect their audiences by influencing perceived beauty norms, thereby skewing perceptions of reality (and not just fantasy or inspiration). Experimental findings demonstrate that perceptions of what is considered to be ‘average’ influence how individuals feel about their own bodies and appearance. Rather than simply being passive recipients of unrealistic beauty ideals communicated to them via the media, a great number of individuals actually seek out idealized images in the media. Across two experimental studies, we found that women who were induced to feel unhappy with their bodies were actually more likely to choose to expose themselves to different forms of media featuring thin, beautiful models. This idea has received virtually no research attention to date but is important, as it highlights the complexity of people’s relationships to beauty ideals. Finally, there is a need for an even better understanding of the role of new, more modern forms of mass media in impacting society’s perception of beauty and notions of idealized physical forms. These more modern forms of media are changing the way in which people internalize standards of beauty and the ways in which they try to control others’ perceptions of their appearance. Online media involvement is more interactive than traditional media, and the effects of self‐presentation strategies on perceptions of beauty have just begun to be studied. Social media represent an emerging area of research that is of high relevance to researchers and clinicians interested in body image and appearance concerns.
\nThe authors thank Lindsay Williams for her assistance with editing. This research is supported by an Insight Grant from the Social Sciences and Humanities Research Council of Canada (SSHRC) to the first author.
\nPlease provide the volume number and page range for Refs. [14, 23].
Please provide an update for Ref. [17].
The alkali and alkaline earth metal cations have inert gas electronic structures and are not expected to show any stereochemical requirements in their complex formation as do transition metal cations. They may be considered spherical even in the complex state. Their complexation is thus treated as recognition of spherical cations by organic ligands [1]. Depending upon the nature of the organic ligand and the anion, the metal ions can be separated as solvated ions, solvent separate, loose and tight ion pairs.
Alkali and alkaline earth metal ions form a large number of solid complexes with podands [2, 3, 4, 5, 6]. The podands are inherently flexible because the two ends of the molecule are not tied simultaneously. Polypodal ligands are acyclic multidentate ligands containing more than three arms. They form an unlimited family of structures which finally give rise to dendrimers. A predominant 1:1 complexation has also been observed in alkali and alkaline earth metal complexes of the tetra- and pentapodands. The stability constants of the terapodands are generally lower than those of the corresponding tripodands because of more severe steric hindrance to complexation [7]. Vögtle and coworkers have indicated that the ligands resembling tetrapodands are capable of forming 1:1 complexes with s-block metal ions [8, 9].
The s-block elements present a usual challenge in the molecular modeling, because the metal-ligand interactions in both cases are principally electrostatic. The types of alkali and alkaline earth metal complexes subjected to molecular modeling can be divided into five categories: crown ethers [10, 11, 12, 13, 14, 15, 16], cryptands [17, 18], spherands [19, 20], podands and other biologically important ligands, such as ionophores and cyclic antibiotics [21, 22, 23, 24] . The present work has been undertaken with the aim to computationally characterize the structure and nature of complexes of s-block metal ions with the tetrapodands THEEN and THPEN. Recently the computational studies of these tetrapodal ligands with Cu(II), Ag(I) and La(III) have been reported. Recently, synthesis, crystal structure and biological properties of [Co(edtp)Cl]·NO3·H2O complex was also determined, where edtp is N,N,N′,N′-Tetrakis(2-hydroxypropyl) ethylenediamine in which Co2+ ion is coordinated by the N,N′,O,O′,O″-pentadentate edtp ligand and a chloride to generate a distorted CoClN2O3 octahedron [25, 26, 27, 28].
From the last 3 decades density functional theory has been the dominant method for the quantum mechanical simulation of periodic systems. In recent years it has also been adopted by quantum chemists and is now very widely used for the simulation of energy surfaces in molecules. The quantum-chemical calculations (DFT calculations) giving molecular geometries of minimum energies, molecular orbitals (HOMO-LUMO), 13C-NMR and vibrational spectra were performed using the Gaussian 09 [29]. Molecular orbitals were visualized using “Gauss view”. The method used was Becke’s three-parameter hybrid-exchange functional, the nonlocal correlation provided by the Lee, Yang and Parr expression, and the Vosko, Wilk, and Nuair 1980 local correlation functional (III) (B3LYP) [30, 31]. The 6-31 g + (d,p) basis set was used for C, N and O. The LANL2DZ basis set [32] and pseudopotentials of Hay and Wadt were used for Ca, Sr, Ba and Na metal atoms [33, 34]. DFT calculations were performed in the gaseous phase and the input coordinates were obtained from and then compared with crystal structure data of already reported complexes: [Ca(THEEN)(PIC)](PIC),[Ca(THPEN)(H2O)2](PIC)2, Ba(THPEN)(PIC)2, [Na(THPEN)]2(PIC)2, [Sr(THPEN)(H2O)2]2(DNP)4 and [Ba(THPEN)(H2O)2]2(DNP)4 (where DNP is 3,5-dinitrophenolate) [35]. The structural parameters were adjusted until an optimal agreement between calculated and experimental structure obtained throughout the entire range of available structures. HOMO-LUMO analyses and spectroscopic calculations were performed on the optimized geometries of the title complexes (
Complexes (
Complex 1 (M = Ca) | Complex 2 (M = Ca) | Complex 3 (M = Ba) | |||||||
---|---|---|---|---|---|---|---|---|---|
Theo. | Exp. | Dev. | Theo. | Exp. | Dev. | Theo. | Exp. | Dev. | |
M-O1 | 2.450 | 2.410 | 0.040 | 2.389 | 2.341 | 0.048 | 2.720 | 2.722 | −0.002 |
M-O2 | 2.450 | 2.380 | 0.070 | 2.495 | 2.498 | −0.003 | 2.807 | 2.812 | −0.006 |
M-O3 | 2.410 | 2.480 | 0.070 | 2.753 | 2.753 | 0.000 | |||
M-O4 | 2.410 | 2.370 | 0.040 | 2.812 | 2.816 | −0.004 | |||
M-O5 | 2.681 | 2.687 | −0.006 | ||||||
M-O6 | 3.127 | 3.135 | −0.008 | ||||||
M-O12 | 2.310 | 2.30 | 0.01 | 2.728 | 2.735 | −0.007 | |||
M-O13 | 2.470 | 2.73 | 0.26 | ||||||
M-O18 | 2.977 | 2.990 | −0.013 | ||||||
M-O1W | 2.440 | 2.442 | −0.002 | ||||||
M-O2W | |||||||||
M-N1 | 2.824 | 2.591 | 0.233 | 2.601 | 2.603 | −0.002 | 3.038 | 3.042 | 0.004 |
M-N2 | 2.738 | 2.658 | 0.08 | 3.026 | 3.032 | −0.006 |
Comparison of experimental and calculated M-ligand bond lengths (Å) of complexes (
Complex 4 (M = Na) | Complex 5 (M = Sr) | Complex 6 (M = Ba) | |||||||
---|---|---|---|---|---|---|---|---|---|
Theo. | Exp. | Dev. | Theo. | Exp. | Dev. | Theo. | Exp. | Dev. | |
M-O1 | 2.412 | 2.416 | −0.004 | 2.617 | 2.628 | −0.011 | 2.736 | 2.743 | −0.007 |
M-O2 | 2.393 | 2.396 | −0.003 | 2.611 | 2.618 | −0.007 | 2.763 | 2.767 | −0.004 |
M-O3 | 2.505 | 2.508 | −0.003 | 2.506 | 2.516 | −0.010 | 2.756 | 2.762 | −0.006 |
M-O4 | 2.628 | 2.632 | −0.004 | 2.618 | 2.626 | −0.008 | 2.658 | 2.668 | −0.010 |
M-O1W | 2.701 | 2.711 | −0.010 | 2.880 | 2.884 | −0.004 | |||
M-O2W | 2.699 | 2.705 | −0.006 | 2.988 | 2.995 | −0.007 | |||
M-O2WA | 2.726 | 2.732 | −0.006 | ||||||
M-N1 | 2.835 | 2.842 | −0.007 | 3.009 | 3.008 | −0.001 | |||
M-N2 | 2.849 | 2.857 | −0.008 | 3.010 | 3.010 | 0.000 |
Comparison of experimental and calculated M-ligand bond lengths (Å) of complexes (
Name of the | Complex (1) | Complex (2) | Complex (3) | ||||||
---|---|---|---|---|---|---|---|---|---|
Atoms | Theo. | Exp. | Dev. | Theo. | Exp. | Dev. | Theo. | Exp. | Dev. |
O1-C1-C2-N1 | −55.1 | −55.05 | 0.05 | 57.9 | 58.0 | 0.1 | −32.3 | −32.4 | −0.1 |
C1-C2-N1-C5 | 165.1 | 165.1 | 0.0 | 82.8 | 82.7 | 0.1 | 161.9 | 162.0 | 0.1 |
C2-N1-C5-C6 | −159.0 | −159.0 | 0.0 | −165.5 | −165.5 | 0.0 | −157.6 | −157.8 | −0.2 |
N1-C5-C6-N2 | 65.4 | 65.3 | 0.1 | 60.4 | 60.5 | 0.1 | 65.9 | 66.1 | 0.2 |
C5-C6-N2-C8 | −159.1 | −159.0 | 0.1 | −159.3 | −159.4 | 0.1 | |||
C6-N2-C8-C7 | 89.1 | 89.1 | 0.0 | 163.6 | 163.7 | 0.1 | |||
N2-C8-C7-O3 | 60.9 | 60.9 | 0.0 | −34.1 | −34.2 | −0.1 | |||
O2-C3-C4-N1 | 36.5 | 36.7 | 0.2 | 55.5 | 55.6 | 0.1 | 46.8 | 46.9 | −0.1 |
C3-C4-N1-C5 | −121.6 | −121.7 | −0.1 | −161.0 | −161.0 | 0.0 | −132.6 | −132.7 | −0.1 |
C4-N1-C5-C6 | 77.2 | 77.2 | 0.0 | 72.6 | 72.6 | 0.0 | 83.7 | 83.8 | 0.1 |
C5-C6-N2-C10 | 79.4 | 79.4 | 0.0 | 79.0 | 79.1 | 0.1 | |||
C6-N2-C10-C9 | −151.8 | −151.8 | 0.0 | −134.9 | −134.9 | 0.0 | |||
N2-C10-C9-O4 | 61.3 | 61.4 | 0.1 | 52.1 | 52.2 | 0.1 |
Comparison of calculated and experimental torsion angles (°) of ligand in the complexes (
Name of the | Complex (4) | Complex (5) | Complex (6) | ||||||
---|---|---|---|---|---|---|---|---|---|
Atoms | Theo. | Exp. | Dev. | Theo. | Exp. | Dev. | Theo. | Exp. | Dev. |
Complex | −55.6 | −55.7 | −0.1 | 32.3 | 32.3 | 0.0 | −43.4 | −43.5 | 0.1 |
O1-C1-C2-N1 | 152.7 | 152.6 | 0.1 | −143.9 | −143.9 | 0.0 | 162.3 | 162.4 | 0.1 |
C1-C2-N1-C5 | −80.2 | −80.2 | 0.0 | 86.1 | 86.1 | 0.0 | −92.7 | −92.8 | 0.1 |
C2-N1-C5-C6 | −64.0 | −63.9 | −0.1 | 43.6 | 43.6 | 0.0 | −50.1 | −50.1 | 0.0 |
N1-C5-C6-N2 | 165.5 | 165.4 | 0.1 | −146.4 | −146.4 | 0.0 | 156.5 | 156.7 | 0.2 |
C5-C6-N2-C8 | −85.7 | −85.7 | 0.0 | 156 | 155.9 | 0.1 | −89.6 | −89.9 | 0.3 |
C6-N2-C8-C7 | −60.3 | −60.4 | −0.1 | −44.7 | −44.7 | 0.0 | −30.4 | −30.4 | 0.0 |
N2-C8-C7-O3 | −59.7 | −59.8 | −0.1 | −17.4 | −17.4 | 0.0 | 47.8 | 48.1 | 0.3 |
O2-C3-C4-N1 | −91.0 | −91.1 | −0.1 | 112.7 | 112.7 | 0.0 | −135.1 | −135.2 | 0.1 |
C3-C4-N1-C5 | 156.0 | 156.0 | 0.0 | −159.1 | −159.2 | 0.1 | 151.9 | 151.9 | 0.0 |
C4-N1-C5-C6 | −72.4 | −72.5 | −0.1 | 97.4 | 97.4 | 0.0 | −92.1 | −92.4 | 0.3 |
C5-C6-N2-C10 | 156.6 | 156.6 | 0.0 | −151.8 | −151.8 | 0.0 | 143.4 | 143.9 | 0.5 |
C6-N2-C10-C9 | −59.2 | −59.3 | −0.1 | 41.6 | 41.7 | 0.1 | 5.1 | 4.9 | 0.3 |
N2-C10-C9-O4 | −55.6 | −55.7 | −0.1 | 32.3 | 32.3 | 0.0 | −43.4 | −43.5 | 0.1 |
Comparison of experimental and calculated and torsion angles (°) of ligand in the complexes (
The coordination number of Ca(II) ion is eight with distorted cube geometry in the optimized geometry of cationic complex (
(a) Optimized geometric structure of [Ca(THEEN)(PIC)]+ (
Ca(II) is eight coordinated in monomeric cationic complex with a distorted square-antiprismatic geometry in complex (
(a) Optimized geometric structure of [Ca(THPEN)(H2O)2]2+ (
Ba(II) is ten-coordinate in its monomeric complex (
(a) Optimized geometric structure of Ba(THPEN)(PIC)2 (
Figure 4a shows the optimized structure of the cationic complex of sodium (
(a) Optimized geometric structure of [Na(THPEN)]22+(
Sr(II) is nine-coordinated in its dimeric complex (
(a) Optimized geometric structure of [Sr(THPEN)(H2O)2]2(DNP)4 (b) Trigonal- prismatic geometry.
Ba(II) is ten-coordinate in the cationic title complex (
(a) Optimized geometric structure of [Ba(THPEN)(H2O)2]22+ (
Smaller is the HUMO-LUMO gap (HLG) softer is the complex [36, 37]. The frontier orbitals HOMO and LUMO are very important parameters for chemical reaction and take part in chemical stability [38, 39, 40]. It is predicted from the HOMO-LUMO gaps that the title complexes are soft as is obvious from their smaller HUMO-LUMO energy gaps (HLG) relative to the similar reported complexes of copper, silver and lanthanoid [25, 26, 27] (Table 5). It has been observed in the present computational study that the dinitrophenolate complexes are softer than trinitrophenolate and among the latter, [Ca(THEEN)(PIC)]+ (
HLG (eV) | Reported complexes | HLG (eV) | Reported complexes | HLG (eV) | |
---|---|---|---|---|---|
[Ca(THEEN)(PIC)]+ ( | 0.852 | [Cu(THEEN)(H2O)](PIC)2 | 3.537 | [La(THEEN)(PIC) (H2O)2] (PIC)2.2H2O | 3.428 |
[Ca(THPEN)(H2O)2]2+ ( | 0.419 | [Cu(THPEN)](PIC)2.C3H8O | 3.467 | [La(TEAH3)(H2O)2] (PIC)3 | 3.673 |
Ba(THPEN)(PIC)2 ( | 0.118 | [Cu(TEAH3)(PIC)](PIC).H2O | 3.619 | ||
[Na(THPEN)]22+ ( | 0.261 | [Ag (THEEN)]2 (PIC)2 | 2.530 | ||
[Sr(THPEN)(H2O)2]22+ ( | 0.0225 | [Ag (THPEN)]2 (PIC)2 | 2.640 | ||
[Ba(THPEN)(H2O)2]22+ ( | 0.0375 | [Ag(TEAH3)2] (PIC) | 1.061 |
Nuclear magnetic resonance spectra (NMR) and infrared (IR) spectroscopy can be useful for studying the coordination of various ligating sites. The 13C-NMR spectra were predicted for complexes (
Assignments (δ) | [Ca(THEEN)(PIC)]+ (1) | Ba(THPEN)(PIC)2 (3) | ||
---|---|---|---|---|
Theo. | Exp. | Theo. | Exp. | |
▬CH3 | * | * | 4.22 | 19.61 |
▬CH3 | 4.49 | 19.89 | ||
▬NCH2 | 52.31 | 55.03 | 51.73 | 55.34 |
▬NCH2 | 43.35 | 55.20 | ||
▬OCH2, ▬OCH | 59.03 | 57.47 | 50.75 | 63.00 |
▬ArCH | 113.63 | 124.33 | 117.85 | 124.36 |
p-ArCN | 134.75 | 123.60 | 122.06 | 123.68 |
o-ArCN | 140.68 | 140.78 | 140.98 | 140.78 |
▬ArCO | 161.57 | 160.20 | 150.21 | 160.20 |
Comparison of calculated and experimental 13C-NMR spectral data for complexes (
* Group absent.
Assignment (δ) | [Ca(THPEN)(H2O)2]2+ (2) | [Na(THPEN)]22+ (4) | [Sr(THPEN)(H2O)2]22+ (5) | [Ba(THPEN)(H2O)2]22+ (6) | ||||
---|---|---|---|---|---|---|---|---|
Theo. | Exp. | Theo. | Exp. | Theo. | Exp. | Theo. | Exp. | |
▬CH3 | 11.35 | 18.79 | 4.01 | 20.30 | 3.77 | 18.31 | 27.02 | 18.35 |
▬CH3 | 11.38 | 19.02 | 5.63 | 20.36 | 3.85 | 18.59 | 27.69 | 18.63 |
▬NCH2 | 39.60 | 50.99 | 43.05 | 50.42 | 43.60 | 48.31 | 61.69 | 59.80 |
▬NCH2 | 39.61 | 51.76 | 44.05 | 52.90 | 57.81 | 59.68 | 61.69 | 60.59 |
▬OCH | * | * | 50.73 | 55.73 | 41.85 | 60.62 | 60.37 | 60.66 |
▬OCH | 69.24 | 61.74 | 57.90 | 55.95 | 51.91 | 61.08 | 60.38 | 62.53 |
Comparison of calculated and experimental 13C-NMR spectral data for complexes (
* Group absent.
The computed IR spectral peaks that appear in the range of 1370–600 cm−1 are fairly in agreement with the experimental data (Tables 8 and 9). The absorption peaks due to the presence of hydroxyl groups were observed only for complexes (
Assignments (cm−1) | [Ca(THEEN)(PIC)]+ (1) | [Ca(THPEN)(H2O)2]2+ (2) | Ba(THPEN)(PIC)2 (3) | |||
---|---|---|---|---|---|---|
Theo. | Exp. | Theo. | Exp. | Theo. | Exp. | |
ν (NO2) | 1363.56 | 1360 m | 1320.81 | 1360 vs | 1384.20 | 1370 |
δ (〓CH) | 696.80 | 700 m | 784.16 | 790 m | 800 | 800 |
Comparison of calculated and experimental IR spectral data for complexes (
Assignments (cm−1) | [Na(THPEN)]22+ (4) | [Sr(THPEN)(H2O)2]22+ (5) | [Ba(THPEN)(H2O)2]22+ (6) | |||
---|---|---|---|---|---|---|
Theo. | Exp. | Theo. | Exp. | Theo. | Exp. | |
ν (NO2) | 1366 | 1371.21 | 1330 | 1329.24 | 1340 | 1329.43 |
δ (〓CH) | 790 | 784.54 | 760 | 762.52 | 790 | 787.17 |
Comparison of calculated and experimental IR spectral data for complexes (
The coordination number of the title s-block complexes is varying from 7 to 10 in the present work. As the size of the metal increases, coordination number of central metal ion also increases. Out of the six complexes presented, three are monomeric (
Small deviations in geometric as well as spectral parameters may be attributed to the lack of H-bonding and packing interactions within lattice which were not modeled during the computational study of the entitled s-block complexes. Moreover, the quantum-chemical approach of DFT studies has been carried out in the gaseous phase whereas the already reported experimental crystal and IR spectral data is in the solid phase while 13C-NMR spectral data is in the solution phase.
Plot showing the deviations of theoretical and experimental (a) bond lengths (Å) and (b) bond angles (°) for the complex (
Plot showing the deviations of theoretical and experimental (a) bond lengths (Å) and (b) bond angles (°) for the complex (
Plot showing the deviations of theoretical and experimental (a) bond lengths (Å) and (b) bond angles (°) for the complex (
Plot showing the deviations of theoretical and experimental (a) bond lengths (Å) and (b) bond angles (°) for the complex (
Plot showing the deviations of theoretical and experimental (a) bond lengths (Å) and (b) bond angles (°) for the complex (
Plot showing the deviations of theoretical and experimental (a) bond lengths (Å) and (b) bond angles (°) for the complex (
R = H, THEEN; R = CH3, THPEN.
Bond distances (Å) | Theoretical | Experimental | Dev. | Bond angles (°) | Theoretical | Experimental | Dev. |
---|---|---|---|---|---|---|---|
Complex ( | |||||||
Ca-N1 | 2.600 | 2.600 | 0.000 | N1-Ca-N1A | 71.54 | 71.60 | 0.06 |
Ca-O1 | 2.387 | 2.388 | 0.001 | N1-Ca-O2A | 81.41 | 65.52 | 15.89 |
Ca-O2 | 2.495 | 2.496 | 0.001 | N1-Ca-O1W | 119.08 | 119.09 | 0.01 |
Ca-O1W | 2.439 | 2.439 | 0.000 | N1-Ca-O1WA | 143.89 | 143.89 | 0.00 |
O1-Ca-O2 | 102.93 | 102.95 | 0.02 | ||||
O1-Ca-N1 | 67.80 | 67.79 | 0.01 | ||||
O1-Ca-O1W | 79.82 | 79.85 | 0.03 | ||||
O1-Ca-N1A | 132.22 | 132.22 | 0.00 | ||||
O1-Ca-O2A | 84.37 | 84.36 | 0.01 | ||||
O1-Ca-O1A | 159.11 | 159.10 | 0.01 | ||||
O1-Ca-O1WA | 83.52 | 83.54 | 0.02 | ||||
O2-Ca-N1 | 65.50 | 65.52 | 0.02 | ||||
O2-Ca-O1W | 74.11 | 74.10 | 0.01 | ||||
O2-Ca-N1A | 81.42 | 81.40 | 0.02 | ||||
O2-Ca-O2A | 139.33 | 139.89 | 0.56 | ||||
O2A-Ca-O1W | 145.88 | 145.90 | 0.02 | ||||
Complex ( | |||||||
Ca-O1 | 2.45 | 2.41 | 0.04 | O1-Ca-O2 | 94.43 | 102.08 | 7.65 |
Ca-O2 | 2.45 | 2.38 | 0.07 | O1-Ca-O3 | 172.00 | 175.21 | 3.21 |
Ca-O3 | 2.41 | 2.48 | 0.07 | O1-Ca-O4 | 85.56 | 74.35 | 11.21 |
Ca-O4 | 2.41 | 2.37 | 0.04 | O1-Ca-O12 | 107.80 | 104.18 | 3.62 |
Ca-O12 | 2.31 | 2.30 | 0.01 | O1-Ca-O13 | 61.91 | 64.85 | 2.94 |
Ca-O13 | 2.47 | 2.73 | 0.26 | O1-Ca-N1 | 65.93 | 68.50 | 2.57 |
Ca-N1 | 2.74 | 2.59 | 0.15 | O1-Ca-N2 | 104.33 | 115.49 | 11.16 |
Ca-N2 | 2.82 | 2.65 | 0.17 | O2-Ca-O3 | 90.99 | 79.27 | 11.72 |
O2-Ca-O4 | 180.00 | 168.65 | 11.35 | ||||
O2-Ca-O12 | 108.06 | 107.20 | 0.86 | ||||
O2-Ca-O13 | 61.38 | 69.92 | 8.54 | ||||
O2-Ca-N1 | 64.20 | 68.43 | 4.23 | ||||
O2-Ca-N2 | 114.39 | 105.72 | 8.67 | ||||
O3-Ca-O4 | 89.01 | 105.24 | 16.23 | ||||
O3-Ca-O12 | 75.95 | 71.06 | 4.89 | ||||
O3-Ca-O13 | 126.03 | 110.69 | 15.34 | ||||
O3-Ca-N1 | 111.54 | 116.18 | 4.64 | ||||
O3-Ca-N2 | 67.97 | 68.26 | 0.29 | ||||
O4-Ca-O12 | 71.93 | 84.20 | 12.27 | ||||
O4-Ca-O13 | 118.62 | 116.91 | 1.71 | ||||
O4-Ca-N1 | 115.80 | 100.38 | 15.42 | ||||
O4-Ca-N2 | 65.61 | 67.36 | 1.75 | ||||
O12-Ca-O13 | 71.32 | 62.19 | 9.13 | ||||
O12-Ca-N1 | 168.56 | 169.55 | 0.99 | ||||
O12-Ca-N2 | 123.47 | 120.54 | 2.93 | ||||
O13-Ca-N1 | 97.26 | 107.46 | 10.2 | ||||
O13-Ca-N2 | 163.73 | 175.60 | 11.87 | ||||
N1-Ca-N2 | 67.95 | 69.92 | 1.97 | ||||
Complex ( | |||||||
Ba-O1 | 2.720 | 2.720 | 0.000 | O1-Ba-O2 | 86.95 | 87.00 | 0.05 |
Ba-O2 | 2.807 | 2.801 | 0.006 | O1-Ba-O3 | 172.87 | 173.00 | 0.13 |
Ba-O3 | 2.753 | 2.750 | 0.003 | O1-Ba-O4 | 88.55 | 88.50 | 0.05 |
Ba-O4 | 2.812 | 2.812 | 0.000 | O1-Ba-O6 | 72.90 | 72.90 | 0.00 |
Ba-O5 | 2.681 | 2.683 | 0.002 | O1-Ba-O12 | 61.79 | 61.80 | 0.01 |
Ba-O6 | 3.127 | 3.128 | 0.001 | O1-Ba-O18 | 109.63 | 109.70 | 0.07 |
Ba-O12 | 2.728 | 2.729 | 0.001 | O1-Ba-N1 | 58.12 | 58.10 | 0.02 |
Ba-O18 | 2.977 | 2.979 | 0.002 | O1-Ba-N2 | 114.85 | 114.80 | 0.05 |
Ba-N1 | 3.038 | 3.038 | 0.000 | O2-Ba-O4 | 129.37 | 129.40 | 0.03 |
Ba-N2 | 3.026 | 3.028 | 0.002 | O2-Ba-O6 | 64.79 | 64.80 | 0.01 |
O2-Ba-O18 | 161.62 | 160.60 | 0.02 | ||||
O2-Ba-N2 | 79.36 | 79.40 | 0.03 | ||||
O2-Ba-N1 | 57.03 | 57.12 | 0.05 | ||||
O3-Ba-O2 | 92.08 | 92.10 | 0.02 | ||||
O3-Ba-O4 | 86.61 | 86.70 | 0.09 | ||||
O3-Ba-O6 | 113.02 | 113.10 | 0.08 | ||||
O3-Ba-O18 | 72.70 | 72.80 | 0.10 | ||||
O3-Ba-N1 | 115.63 | 115.60 | 0.03 | ||||
O3-Ba-N2 | 58.06 | 58.20 | 0.14 | ||||
O4-Ba-O6 | 156.82 | 156.80 | 0.02 | ||||
O4-Ba-O18 | 63.13 | 63.20 | 0.07 | ||||
O4-Ba-N1 | 78.20 | 78.20 | 0.00 | ||||
O4-Ba-N2 | 57.43 | 57.40 | 0.03 | ||||
O5-Ba-O1 | 123.12 | 123.20 | 0.08 | ||||
O5-Ba-O2 | 85.94 | 85.90 | 0.04 | ||||
O5-Ba-O3 | 63.80 | 63.90 | 0.10 | ||||
O5-Ba-O4 | 135.92 | 135.90 | 0.02 | ||||
O5-Ba-O6 | 53.26 | 53.30 | 0.03 | ||||
O5-Ba-O12 | 84.0 | 84.00 | 0.00 | ||||
O5-Ba-O18 | 76.67 | 76.90 | 0.13 | ||||
O5-Ba-N1 | 142.90 | 142.90 | 0.00 | ||||
O5-Ba-N2 | 118.97 | 118.90 | 0.07 | ||||
O12-Ba-O2 | 133.15 | 133.20 | 0.05 | ||||
O12-Ba-O3 | 123.02 | 123.00 | 0.02 | ||||
O12-Ba-O4 | 86.45 | 86.40 | 0.05 | ||||
O12-Ba-O6 | 72.69 | 72.70 | 0.01 | ||||
O12-Ba-O18 | 54.05 | 54.00 | 0.05 | ||||
O12-Ba-N1 | 117.95 | 117.96 | 0.01 | ||||
O12-Ba-N2 | 143.78 | 143.80 | 0.02 | ||||
O18-Ba-O6 | 109.54 | 109.60 | 0.06 | ||||
O18-Ba-N1 | 140.27 | 140.40 | 0.13 | ||||
O18-Ba-N2 | 101.49 | 101.50 | 0.01 | ||||
N2-Ba-N1 | 61.27 | 61.30 | 0.03 | ||||
N2-Ba-O6 | 143.21 | 143.20 | 0.01 | ||||
N1-Ba-O6 | 102.39 | 102.40 | 0.01 | ||||
Complex (4) | |||||||
Na-N1 | 2.552 | 2.554 | 0.002 | O1-Na-O2 | 99.56 | 99.50 | 0.06 |
Na-N2 | 2.565 | 2.566 | 0.001 | O1-Na-O3 | 86.59 | 86.60 | 0.01 |
Na-O1 | 2.412 | 2.412 | 0.000 | O1-Na-O4 | 174.34 | 174.30 | 0.04 |
Na-O2 | 2.393 | 2.393 | 0.000 | O1-Na-O4A | 90.18 | 9023 | 0.05 |
Na-O3 | 2.505 | 2.505 | 0.000 | O1-Na-N1 | 69.82 | 69.82 | 0.00 |
Na-O4 | 2.628 | 2.629 | 0.001 | O1-Na-N2 | 109.13 | 109.10 | 0.03 |
Na-O4A | 2.442 | 2.443 | 0.001 | O2-Na-O3 | 164.10 | 164.13 | 0.03 |
Na-NaA | 3.429 | 3.430 | 0.001 | O2-Na-O4 | 78.26 | 78.31 | 0.05 |
O2-Na-O4A | 88.56 | 88.57 | 0.01 | ||||
O2-Na-N1 | 70.69 | 70.70 | 0.01 | ||||
O2-Na-N2 | 121.68 | 121.71 | 0.03 | ||||
O3-Na-O4 | 96.86 | 96.87 | 0.01 | ||||
O3-Na-N1 | 125.19 | 125.17 | 0.02 | ||||
O3-Na-N2 | 68.93 | 68.91 | 0.02 | ||||
O3-Na-O4A | 76.69 | 76.72 | 0.03 | ||||
O4-Na-O4A | 94.96 | 95.00 | 0.03 | ||||
O4-Na-N1 | 68.25 | 68.25 | 0.00 | ||||
O4-Na-N2 | 68.25 | 68.25 | 0.00 | ||||
N1-Na-N2 | 73.38 | 73.37 | 0.01 | ||||
N1-Na-O4A | 147.48 | 147.51 | 0.03 | ||||
N2-Na-O4A | 138.85 | 138.87 | 0.02 | ||||
Complex( | |||||||
Sr-O1 | 2.617 | 2.618 | 0.001 | O3-Sr-O2 | 151.28 | 158.70 | 7.42 |
Sr-O2 | 2.611 | 2.610 | 0.001 | O3-Sr-O1 | 73.24 | 77.20 | 3.96 |
Sr-O3 | 2.506 | 2.505 | 0.001 | O2-Sr-O1 | 113.98 | 114.30 | 0.32 |
Sr-O4 | 2.618 | 2.618 | 0.000 | O3-Sr-O4 | 87.91 | 88.20 | 0.29 |
Sr-O1W | 2.701 | 2.702 | 0.001 | O2-Sr-O4 | 77.89 | 73.50 | 4.39 |
Sr-O2W | 2.699 | 2.699 | 0.000 | O1-Sr-O4 | 158.36 | 151.60 | 6.76 |
Sr-O2WA | 2.726 | 2.699 | 0.000 | O3-Sr-N1 | 102.34 | 113.60 | 11.26 |
Sr-N1 | 2.835 | 2.835 | 0.000 | O4-Sr-N1 | 113.34 | 102.50 | 10.84 |
Sr-N2 | 2.849 | 2.849 | 0.000 | O3-Sr-N2 | 61.38 | 64.40 | 3.02 |
O2-Sr-N2 | 89.92 | 97.10 | 7.18 | ||||
O1-Sr-N2 | 96.80 | 90.2 | 6.60 | ||||
O4-Sr-N2 | 64.13 | 61.60 | 2.53 | ||||
O3-Sr-O2W | 106.07 | 106.40 | 0.33 | ||||
O2-Sr-O2W | 70.58 | 77.10 | 6.52 | ||||
O1-Sr-O2W | 129.35 | 140.50 | 11.15 | ||||
O4-Sr-O2W | 70.80 | 67.90 | 2.90 | ||||
O2-Sr-O1W | 79.52 | 65.40 | 14.12 | ||||
O1-Sr-O1W | 65.11 | 79.80 | 14.69 | ||||
O4-Sr-O1W | 136.42 | 127.40 | 9.02 | ||||
O3’-Sr-O1W | 126.14 | 127.90 | 1.76 | ||||
O2W-Sr-O1W | 70.75 | 71.00 | 0.25 | ||||
O2W-Sr-N2 | 128.11 | 128.40 | 0.29 | ||||
O1W-Sr-N2 | 152.06 | 152.40 | 0.34 | ||||
N1-Sr-N2 | 64.77 | 65.00 | 0.23 | ||||
O2W-Sr-N1 | 139.03 | 139.30 | 0.27 | ||||
O1W-Sr-N1 | 87.52 | 87.80 | 0.28 | ||||
Complex ( | |||||||
Ba-O1 | 2.736 | 2.738 | 0.002 | O4-Ba-O1 | 162.70 | 162.90 | 0.20 |
Ba-O2 | 2.763 | 2.761 | 0.002 | O4-Ba-O3 | 92.45 | 92.70 | 0.25 |
Ba-O3 | 2.756 | 2.757 | 0.001 | O1-Ba-O3 | 79.69 | 80.00 | 0.31 |
Ba-O4 | 2.658 | 2.657 | 0.001 | O4-Ba-O2 | 84.25 | 84.60 | 0.35 |
Ba-O1W | 2.880 | 2.880 | 0.000 | O1-Ba-O2 | 94.22 | 94.50 | 0.28 |
Ba-O2W | 2.988 | 2.990 | -0.002 | O3-Ba-O2 | 148.19 | 148.40 | 0.21 |
Ba-N1 | 3.009 | 3.002 | 0.007 | O4-Ba-N1 | 107.19 | 107.50 | 0.31 |
Ba-N2 | 3.010 | 3.004 | 0.006 | O1-Ba-N1 | 58.19 | 58.40 | 0.21 |
O3-Ba-N1 | 91.90 | 92.00 | 0.01 | ||||
O2-Ba-N1 | 59.43 | 59.60 | 0.17 | ||||
O4-Ba-N2 | 59.95 | 61.10 | 1.15 | ||||
O1-Ba-N2 | 103.03 | 103.20 | 0.17 | ||||
O3-Ba-N2 | 58.68 | 58.80 | 0.12 | ||||
O2-Ba-N2 | 93.2 | 93.40 | 0.20 | ||||
N1-Ba-N2 | 61.84 | 62.00 | 0.16 | ||||
O4-Ba-O1W | 126.17 | 126.50 | 0.33 | ||||
O1-Ba-O1W | 66.29 | 66.50 | 0.23 | ||||
O3-Ba-O1W | 72.53 | 72.80 | 0.27 | ||||
O2-Ba-O1W | 133.50 | 133.80 | 0.30 | ||||
O1-Ba-O2W | 73.43 | 73.70 | 0.27 | ||||
O3-Ba-O2W | 131.18 | 131.50 | 0.32 | ||||
O2-Ba-O2W | 74.74 | 75.00 | 0.26 | ||||
O2W-Ba-O1WA | 59.36 | 59.50 | 0.14 | ||||
N1-Ba-O1WA | 137.03 | 137.20 | 0.17 | ||||
N1-Ba-O1W | 124.19 | 124.19 | 0.00 | ||||
N1-Ba-O2W | 106.68 | 106.90 | 0.22 | ||||
N2-Ba-O1WA | 123.73 | 124.00 | 0.27 | ||||
N2-Ba-O1W | 131.21 | 131.50 | 0.29 | ||||
N2-Ba-O2W | 166.91 | 167.00 | 0.10 | ||||
N2-Ba-O2WA | 100.84 | 100.87 | 0.03 |
Comparison of selected experimental and calculated geometric parameters bond lengths (Å) and bond angles (°) for complexes (
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\n\nThe significance of Peer Review cannot be overstated when it comes to defining, in our terms, what constitutes a published scientific work. Peer Review is widely considered to be the cornerstone of modern publishing processes and the key value-adding contribution to a scholarly manuscript that a publisher can make.
\n\nOther than the issue of originality, research misconduct is another major issue that all publishers have to address. IntechOpen’s Retraction & Correction Policy and various publication ethics guidelines identify both redundant publication and (self)plagiarism to fall within the definition of research misconduct, thus constituting grounds for rejection or the issue of a Retraction if the work has already been published.
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\n\nSome basic information about the editorial treatment of different varieties of prior publication is laid out below:
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\n\nGiven that conference papers and presentations generally pass through some sort of peer or editorial review, we consider them to be published in the accepted scholarly sense, particularly if they are published as a part of conference proceedings.
\n\nAll submitted manuscripts originating from a previously published conference paper must contain at least 50% of new original content to be accepted for review and considered for publication.
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\n\nWhite papers, working papers, technical reports and all other forms of papers which fall within the scope of the ‘Luxembourg definition’ of grey literature do not pass through any extensive peer or editorial review and we do not consider them to be published in the scholarly sense.
\n\nAlthough such papers are regularly made publicly available via personal websites and institutional repositories, their general purpose is to gather comments and feedback from Authors’ colleagues in order to further improve a manuscript intended for future publication.
\n\nWhen submitting their work, Authors are required to disclose the existence of any publicly available earlier drafts in a note to the Academic Editor. In cases where earlier drafts of the submitted version of the manuscript are publicly available, any overlap between the versions will generally not be considered an instance of self-plagiarism.
\n\n4. SOCIAL MEDIA, BLOG & MESSAGE BOARD POSTINGS
\n\nWe feel that social media, blogs and message boards are generally used with the same intention as grey literature, to formulate ideas for a manuscript and gather early feedback from like-minded researchers in order to improve a particular piece of work before submitting it for publication. Therefore, we do not consider such internet postings to be publication in the scholarly sense.
\n\nNevertheless, Authors are encouraged to disclose the existence of any internet postings in which they outline and describe their research or posted passages of their manuscripts in a note to the Academic Editor. Please note that we will not strictly enforce this request in the same way that we would instructions we consider to be part of our conditions of acceptance for publication. We understand that it may be difficult to keep track of all one’s internet postings in which the researcher´s current work might be mentioned.
\n\nIn cases where there is any overlap between the Author´s submitted manuscript and related internet postings, we will generally not consider it to be an instance of self-plagiarism. This also holds true for any co-Author as well.
\n\nFor more information on this policy please contact permissions@intechopen.com.
\n\nPolicy last updated: 2017-03-20
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