X-ray, spectroscopic and computational studies of [N’-(2-hydroxy-3-ethoxybenzylidene)- 4-methylbenzenesulfonohydrazide] copper(II)

Abstract

The C30H30CuN4O8S2 (1) complex has been investigated and characterized by single crystal X-ray diffraction (CIF file CCDC no. 955436), Infrared (IR), Ultraviolet-visible (UV-vis) and Density Functional Theory (DFT) from spectroscopic and computational chemistry methods. Cu (II) forms a 1: 2 (metal/ligand) complex. The mononuclear Cu (II) complex crystallized in the monoclinic crystal system has a P21/n space group. In the title structure, [C30H30CuN4O8S2], coordination around Cu atom is distorted square planar. In addition to the results obtained from X-ray, the molecular structure, vibrational assignments and molecular electrostatic potential map of the title compound have been investigated by using the B3LYP/6-311G and B3LYP/3-21G methods. Nonlinear optical (NLO) properties of the molecule such as the polarizability (<?>), the anisotropy of the polarizability (<??>), ground state dipole moment (µ) and the first-order hyper polarizability (?) of molecule are studied at the Density Functional Theory (DFT/B3LYP) with 3-21G and 6-311G basis sets. Also, EHOMO (the highest occupied molecular orbital energy), ELUMO (the lowest unoccupied molecular orbital energy), HOMO-LUMO energy gap (?E), electron affinity (A), ionization potential (I), global hardness (?), softness (?), electronegativity (?), chemical potential (Pi), global electrophilicity index (?) are investigated by quantum chemical methods. © 2017 Nova Science Publishers, Inc.