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, cilt.193, sa.10, ss.675-684, 2018 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 193 Sayı: 10
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1080/10426507.2018.1488713
  • Dergi Adı: PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.675-684
  • Anahtar Kelimeler: 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
  • Yozgat Bozok Üniversitesi Adresli: Evet

Özet

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.