Experimental and computational studies of [N'-(2-hydroxy-3-methoxybenzylidene)-4-methylbenzenesulfonohydrazide]nickel(II)

Abstract

Mononuclear Ni(II) complex (C₃₀H₃₀NiN₄O₈S₂) (I) has been obtained with 1: 2 metal/ligand ratio and characterized by single crystal X-ray diffraction (CIF file CCDC no. 1040830), IR, UV-Vis spectroscopic techniques and DFT. X-ray results show that complex I crystallizes in the monoclinic system, space group P2₁/n with four molecules in the unit cell. In structure I, the coordination around Ni atom is distorted square planar. In addition to the crystal structure, the molecular geometry, vibrational frequencies, molecular electrostatic potential, and frontier molecular orbital analysis of compound I in the ground state have been calculated using the B3LYP/6-311G and B3LYP/3-21G methods. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the observed experimental bands.