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

•M(C10H8N2S2)Cl2 (M = Co, Cu and Zn) metal complexes of 2,2′-dithiodipyridine are prepared.•Chemical structures are confirmed by elemental and spectroscopic analyses.•DFT calculations of 2,2′-dithiodipyridine and its metal complexes are performed.•HOMO, LUMO and MEP analyses of all compounds are performed by DFT method.

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.

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