Tris dithiocarbamate of Co(III) complexes: Synthesis, characterization, thermal decomposition studies and experimental and theoretical studies on their crystal structures

摘要

New homoleptic complexes of the form [Co(L-1)(3)] & [Co(L-2)(3)] where L-1 = (ethylaminoethanol dithiocarbamate) 1 and L-2 = (methylaminoethanol dithiocarbamate) 2 have been prepared and characterized by elemental analysis, IR, UV visible absorption spectra, Cyclic voltammetry,H-1 and C-13 NMR. The thermal properties were studied using a simultaneous thermal analyzer, and showed two main steps of decomposition. In addition, structures for 1 and 2 have been elucidated by X-ray crystallography. The single-crystal X-ray analysis for both the complexes showed distorted octahedral geometry. The optimized molecular structure, natural bond orbital analysis, electrostatic potential map, HOMO LUMO energies, molecular properties, and atomic charges of these molecules have been studied by performing DFFIB3LYP/6-31G(d,p) level of theory in gas phase. (C) 2017 Elsevier B.V. All rights reserved.