Spectra calculations are an important branch of theoretical modeling, and due to the significant improvements of high-level computational methods, the calculated spectra can be used directly and sometimes help to correct the errors of experimental observations. On the other hand, theoretical computations assist the experimental assignments. The authors discuss three spectral calculations (UV-Vis, IR and NMR) that are the most widely used. UV-Visible spectrum can be carried out employing time-dependent density functional theory (TDDFT) with B3LYP/631G(d,p) and CAM-B3LYP functional method to illustrate the characteristics of vertical electronic excitations. The vibrational spectra can be generated from a list of frequencies and intensities using a Gaussian broadening function method. NMR chemical shifts can be calculated by density functional theory individual gauge for localized orbitals (DFTIGLO) method and by gauge including atomic orbitals (GIAO) approach.
Part of the book: Density Functional Calculations
The coordination chemistry explains the chemistry, physical properties, structure, bonding, and other properties of the compounds of d-block elements. In the current chapter, we have discussed the coordination chemistry of networking complexes of d-block elements. The networking complexes of d-block elements comprise of metal organic frameworks (MOF) also known as coordination polymers. In this context, the geometry around central metal atom of MOFs has been discussed to explain their different properties. Different theoretical approaches (like hybridization, valance bond theory, molecular orbital theory, and crystal field theory) have been utilized to explain the properties of some selected exemplary compounds, e.g., [Ag(1,4-pyrazine)1.5CF3SO3], [[Cu(3,4-Hpdc)2 (H2O)2]·2dmso]n, and [Zn(II)(SEPCPU)]n.
Part of the book: Basic Concepts Viewed from Frontier in Inorganic Coordination Chemistry