Structure, Characterization and ab Initio Calculations of [Mn(4,4´-bipy)2(H2O)4][HOOCC6H4SSC6H4COO]2

Abstract

The title compound was obtained by reaction of MnCl2 · 4H2O, NH3·H2O, 4,4′-bipyridine, and 2,2′-dithio-bis(benzoic acid) (H2-DTBB) in aqueous solution. It was characterized by single crystal X-ray crystallography, elemental analysis and IR spectroscopy. The compound is composed of one [Mn(bipy)2(H2O)4]2+ cation and two H-TDBB1− anions, where Mn2+ adopts an octahedral geometry and is coordinated by four water oxygen atoms and two N atoms of 4,4′-bipyridine ligands. The [Mn(bipy)2(H2O)4]2+ cations are linked into one-dimensional chains by O-H· · ·N hydrogen bonds. These cationic chains are further organized into a two-dimensional network with the H-TDBB1− anions through hydrogen bonds.