Combined experimental and computational approach to the structure of a new nickel(II) complex with tridentate Schiff base ligand

Abstract

A combined experimental and theoretical study on a new complex [NiL(NCS)], derived from the Schiff base ligand HL, (E)-2-methoxy-6-(((pyridin-2-ylmethyl)imino)methyl)phenol is described herein. X-ray structure reveals that metal center of the complex has a square planar environment with a N3O donor set from the ligand and terminal thiocyanate anion. In the solid state, π—π stacking interactions lead to a one-dimensional arrangement with alternating short and long Ni…Ni distances. The different isomeric forms of the ligand can provide alternative molecular structures for the nickel(II) complex. Density functional theory calculations at B3LYP/6-311+G(d,p) level were performed to elucidate the structure and stability of the possible isomeric forms of the complex.