; Experimental (FT-IR, Laser-Raman and NMR) and theoretical spectroscopic analysis of 3-[(N-methylanilino) methyl]-5-(thiophen-2-yl)-1,3,4-oxadiazole-2(3H)-thione

SERT Y., ÖZTÜRK N., Al-Omary F. A. M., ALAŞALVAR C., Al-Shehri M. M., El-Emam A. A., ...Daha Fazla

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, cilt.16, sa.3, 2017 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 16 Sayı: 3
  • Basım Tarihi: 2017
  • Doi Numarası: 10.1142/s0219633617500249
  • Dergi Adı: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Anahtar Kelimeler: IR, oxadiazole, B3LYP, NMR chemical shifts, NLO properties, NBO analysis, DENSITY-FUNCTIONAL THEORY, MOLECULAR-STRUCTURE, CRYSTAL-STRUCTURE, DERIVATIVES, SPECTRA, POTENT
  • Yozgat Bozok Üniversitesi Adresli: Evet

Özet

The structure of a potential bioactive agent namely, 3-[(N-methylanilino) methyl]-5-(thiophen-2yl)-1,3,4-oxadiazole-2(3H)-thione was characterized by proton and carbon-13 nuclear magnetic resonance (NMR) chemical shifts, Fourier transform infrared (FT-IR) and Laser-Raman spectroscopic techniques. The quantum chemical computations of molecular structures (disorder I and disorder II forms), vibrational wavenumbers, carbon-13 and proton chemical shifts and UV-Vis spectroscopic parameters have been performed with DFT/B3LYP method at 6-311++G (d, p) basis set. The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), nonlinear optical (NLO) properties and natural bond orbital (NBO) analyses have been theoretically examined with the mentioned calculation level. The calculated values have been compared with the recorded experimental data. The computed molecular geometric parameters, vibrational wavenumbers, NMR chemical shifts, and UV-Vis wavelengths have been found to be in a good harmony with the experimental values and spectral results of similar structures in the literature. We believe that the work will be of considerable interest to anyone working in the area of theoretical chemistry, whether in industry or academics.