Synthesis, characterization, spectroscopy, X-ray structure and gaussian hybrid computational investigation of (-)-(S)-1-[2-(benzenesulfonamido)-3-phenylpropanoyl]-4-[(4-methyl)phenyl]thiosemicarbazide


Kanmazalp S. D. , Basaran E., Karakucuk-Iyidogan A., Oruc-Emre E. E. , ŞEN F. , Dege N.

PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, vol.193, no.10, pp.675-684, 2018 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 193 Issue: 10
  • Publication Date: 2018
  • Doi Number: 10.1080/10426507.2018.1488713
  • Title of Journal : PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS
  • Page Numbers: pp.675-684
  • Keywords: Thiosemicarbazide compound, X-ray diffraction, infrared spectra, 1H and 13C NMR spectra, nonlinear optical properties, UV-Vis spectra, CRYSTAL-STRUCTURE, DFT, DIFFRACTIONS, SPECTRA, NBO, IR, COPPER(II), ABSORPTION, COMPLEXES, CONTINUUM

Abstract

The molecule (-)-(S)-1-[2-(benzenesulfonamido)-3-phenylpropanoyl]-4-[(4-methyl)phenyl] thiosemicarbazide was synthesized and its structure analyzed by X-ray diffraction to understand its geometry, and inter/intra-molecular interactions. Theoretical calculations were carried out using DFT and TD-DFT methods with B3LYP/6-31G(d, p) and B3LYP/6-31G+(d, p) basis sets. Theoretical bond parameters, harmonic vibration frequencies, and chemical shifts are in good agreement with the experimental results. Electronic properties of the molecule derived from frontier orbitals, molecular electrostatic potential, and theoretical UV-Visible spectrum are validated experimentally.