FT-IR, Micro-Raman and UV-vis spectroscopic and quantum chemical investigations of free 2,2 '-dithiodipyridine and its metal (Co, Cu and Zn) halide complexes

GÖKCE H., Bahceli S.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.114, pp.61-73, 2013 (SCI-Expanded) identifier identifier identifier


In this study the elemental analysis results, molecular geometries, vibrational and electronic absorption spectra of free 2,2'-dithiodipyridine(C10H8N2S2), (or DTDP) (with synonym, 2,2'-dipyridyl disulfide) and M(C10H8N2S2)Cl-2 (M = Co, Cu and Zn) complexes have been reported. Vibrational wavenumbers of free DTDP and its metal halide complexes have been calculated by using DFT/B3LYP calculation method with 6-31++G(d,p) and Lanl2DZ basis sets, respectively, in the ground state, for the first time. The calculated fundamental vibrational frequencies are in a good agreement with experimental data. The HOMO, LUMO and MEP analyses of all compounds are performed by DFT method. (C) 2013 Published by Elsevier B.V.