Preparation, molecular definition, spectroscopic characterization and density functional theory calculations on N’-(4-(3-methyl-3-phenylcyclobutyl)-3-phenylthiazol-2(3H)-ylidene)benzenesulfonohydrazide

Abstract

A new sulfonyl derivative (C26H25N3O2S2), N’-(4-(3-methyl-3-phenylcyclobutyl)−3-phenylthiazol-2(3H)-ylidene)benzenesulfonohydrazide, was prepared from a mixture of benzenesulfonylhydrazide and phenylisothiocyanate in ethanol. The 3 D crystal structure, unit-cell dimensions, space group and crystal system of compound were investigated by single-crystal X-ray diffraction (SCXRD). FT-IR spectrum in solid state was observed in the region 4000–400 cm−1 and the 1H and 13C NMR spectra were recorded in CDCl3 solution. In order to support the experimental results, the molecular geometry, vibrational frequencies, 1H and 13C chemical shifts in the ground state have been calculated by using the density functional method (DFT/B3LYP) together with 6-311 G+(d, p) basis set. A good linear correlation between experimental and theoretically predicted structural and spectral parameters was observed (R2∼0.9).