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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