1,2,4-Triazole derivative containing thiophen ring: Comparison of theoretical IR and NMR data with experimental

ÇELİK F., ÜNVER Y.

Journal of the Indian Chemical Society, cilt.99, sa.6, 2022 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 99 Sayı: 6
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1016/j.jics.2022.100455
  • Dergi Adı: Journal of the Indian Chemical Society
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Analytical Abstracts, Chemical Abstracts Core, EMBASE
  • Anahtar Kelimeler: 1,2,4-Triazole, Theoretical IR, Calculation NMR, SPECTROSCOPY, TRIAZOLES
  • Karadeniz Teknik Üniversitesi Adresli: Evet

Özet

© 2022 Indian Chemical SocietyThe molecular structure of 1,2,4-triazole containing thiophene derivative which called as ethyl-2-(4-amino-5-oxo-3-(thiophene-2-ylmethyl)-4,5-dihydro-1,2,4-triazole-1-yl) acetate (I) was optimized using DFT/B3LYP method with 6–311++G(d,p) basis set and the structural parameters of the compound were obtained. Thus, the molecular structure was compared with that identified by X-ray analysis. IR and NMR parameters were calculated by DFT/B3LYP/6–311++G(d,p) method. Theoretical vibrational frequencies and NMR chemical shift values were obtained. In addition, the molecular electrostatic potential (MEP) map was calculated. The structural and spectral data obtained from the theoretical study strongly confirm the experimental data. The compatibility of the structural parameters reveal that the choice of the method and the basis function is appropriate.