FT-Raman, FT-IR and NMR spectra, vibrational assignments and density functional studies of 1,3-bis(benzimidazol-2-yl)-2-thiapropane ligand and its Zn(II) halide complexes

Abstract

1,3-bis(benzimidazol-2-yl)-2-thiapropane (L) ligand and its zinc halide ZnX2 (X = Cl, Br, I) complexes have been synthesized. The compounds were characterized using the elemental analysis, molar conductivity, FT-Raman, FT-IR (mid i.r., far i.r.), 1H and 13C NMR spectra, and quantum chemical calculations performed with Gaussian 03 package program set. The optimized geometries and vibrational frequencies of the ligand and [Zn(L)Cl2] complex were calculated using the DFT/B3LYP method with a 6–31g(d) basis set. The geometry optimization of [Zn(L)Cl2] yields a slightly distorted tetrahedral environment around Zn ion, while the molecule clearly reveals the Cs symmetry. The molar conductivity data reveals that the complexes are neutral. The ligand is bidentate, via two of the imine nitrogen atoms in the bis-imidazole ring units, and together with the monodentate coordination of the two halides to the metal centre.