Experimental and Computational Studies of Bis[bis(2-Furyl)glyoximato] Nickel(II)

Abstract

Bis[bis(2-furyl)glyoximato]nickel(II) has been synthesized and characterized by infrared (IR), 1H-NMR, 13C-NMR, and UV-Vis spectroscopy, elemental analysis, and single-crystal X-ray diffraction. The new complex crystallizes in orthorhombic space group P bcn. Mononuclear Ni II complex has been obtained with 1:2 metal/ligand ratio. In addition to the crystal structure, the molecular geometry, vibrational frequencies, chemical shifts, molecular electrostatic potential, and frontier molecular orbital analysis of the title compound in the ground state have been calculated using the B3LYP/LANL2DZ 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. IR analyses show that calculated O-H stretching vibrations have lower value than experimental due to interligand OHO hydrogen bonds. © 2012 Copyright Taylor and Francis Group, LLC.