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

• Published in: Journal of the Indian Chemical Society 2022-06, Vol.99 (6), p.100455, Article 100455
• Main Authors: Çelik, Fatih, Ünver, Yasemin
• Format: Article
• Language: English
• Subjects: 1,2,4-Triazole; Calculation NMR; Theoretical IR
• ISSN: 0019-4522
• DOI: 10.1016/j.jics.2022.100455

The 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. [Display omitted] •1,2,4-triazole ester derivative has been computed by using DFT/B3LYP with 6–311++G(d,p) basis set.•The structural and spectral data obtained from the theoretical study strongly confirm the experimental data.•The intermolecular hydrogen bonds determined by X-ray study for compound I were revealed by deviations from the experimental values.