title: 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.
abstract: 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)Cl2 (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.
authors.affiliation: Vocational High School of Health Services, Giresun University, Güre Campus, 28200 Giresun, Turkey.
authors.forename: Halil
authors.initials: H
authors.lastname: Gökce
authors.forename: Semiha
authors.initials: S
authors.lastname: Bahçeli
mesh_terms: D015082:2,2'-Dipyridyl / Q000031:analogs & derivatives* / Q000737:chemistry; D003035:Cobalt / Q000737:chemistry; D056831:Coordination Complexes / Q000737:chemistry*; D003300:Copper / Q000737:chemistry; D004220:Disulfides / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D015032:Zinc / Q000737:chemistry
chemical_list: D056831:Coordination Complexes; D004220:Disulfides; C001105:2,2'-dipyridyl disulfide; D003035:Cobalt; D015082:2,2'-Dipyridyl; D003300:Copper; D015032:Zinc
keywords: 2,2′-Dithiopyridine; DFT/B3LYP method; FT-IR spectroscopy; Micro-Raman spectroscopy; UV–vis spectroscopy