X-Ray, Spectroscopic and Computational Studies of [N’-(2 4-Methylbenzenesulfonohydrazide] Copper(II)

Abstract

The C<inf>30</inf>H<inf>30</inf>CuN<inf>4</inf>O<inf>8</inf>S<inf>2</inf> (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 (<α>), the anisotropy of the polarizability (<Δα>), ground state dipole moment (µ) and the first-order hyper polarizability (β) 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 (ΔE), electron affinity (A), ionization potential (I), global hardness (η), softness (σ), electronegativity (χ), chemical potential (Pi), global electrophilicity index (ω) are investigated by quantum chemical methods. © 2017 Nova Science Publishers, Inc.