Synthesis, characterization and theoreticalstudies of N'-(4-methoxybenzylidene)benzenesulfonohydrazide

ASLAN H. G., Aydin L.

Journal of the Chemical Society of Pakistan, cilt.43, sa.2, ss.212-226, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 43 Sayı: 2
  • Basım Tarihi: 2021
  • Dergi Adı: Journal of the Chemical Society of Pakistan
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Analytical Abstracts, Chemical Abstracts Core
  • Sayfa Sayıları: ss.212-226
  • Erciyes Üniversitesi Adresli: Evet

Özet

© 2021 Chemical Society of Pakistan. All rights reserved.N'-(4-methoxybenzylidene)benzenesulfonohydrazide was synthesized and elemental analysis was conducted; IR, Raman, 1H, and 13C NMR spectral data were recorded. The potential energy surfaces (PES) of the N'-(4-methoxybenzylidene)benzenesulfonohydrazide molecule were obtained by selected degree of torsional freedom, which varied from 0° to 360° in 4° increments. The conformers were optimized by using a (DFT/B3LYP/6-31G(d,p)) basis set in the gas phase. The eleven conformers in the gas phase of the obtained molecule were determined and the most stable conformer (conformer 1) was re-optimized by three different basis sets of 6-31G(d,p), 6-311G(d,p), and LanL2Dz. HOMO-LUMO analyses were performed. NBO analysis was performed to describe the around of intramolecular charge transfer. The vibrational spectra were measured in solid phase IR and detailed analysis of the vibrational spectra of conformer 1 was done; all the bands of the spectra were interpreted by the use of the potential energy distributions (PED) and the molecular electrostatic potential (MEP) was plotted.