Crystal Structure and DFT Calculation Studies of Ni (II) Cinnamaldehyde Thiosemicarbazone Complex

Abstract

Slow evaporation of a dilute DMSO solution of the title compound at room temperature, provided a brown crystal of Ni(CMTSC)2DMSO suitable for X-Rays study (space group: (5)). Two Ni atoms were located on special positions providing two molecules of Ni(CMTSC)2 different for their torsion angles and intermolecular interactions. In both molecules, the thiosemicarbazone coordinates as an anionic ligand via the thiosemicarbazone moiety's azomethine nitrogen and thiolatosulphur in a square-planar geometry. In the aim of investigating structural features, Density Functional Theory calculations of both ligand and complex were fully optimised with respect to the energy using B3LYP level. The predicted geometry parameters are compared with their corresponding X-ray crystallographic data.