The C2H10N2 Cl NCS (EDCT) compound is characterized by using infrared spectroscopy. The infrared spectrum of the title compound was recorded (400–4000 cm−1) at room temperature and discussed, essentially in terms of vibrational modes of [C2H10N2]2+ cations and [SCN]− and [Cl]− anions. Ethylenediammonium thiocyanate chloride crystallizes, at room temperature, in the triclinic system, space group P1 (Ci). The entities [C2H10N2]2+, [SCN]− and [Cl]− occupy sites of symmetry (C1). Several ground state thermodynamic parameters were calculated using the ab initio Hartree-Fock (HF) and DFT (B3LYP) methods with 6-31++G (d, p) and 6-311++G (d, p) basic sets such as vibration frequencies, rotation constants, and optimized molecular geometry. The comparison between the theoretical and experimental infrared spectrum showed good agreement.
Part of the book: Recent Advances in Analytical Chemistry