Experimentical and Gaussian Calculations of 3-Ethyl-4-(2-Benzenesulfonyloxy)-Benzylideneamino-4,5-Dihydro-1H-1,2,4-Triazol-5-One

Year 2022, , 103 - 111, 21.12.2022

Fevzi Aytemız Murat Beytur Haydar Yuksek

https://doi.org/10.55549/epstem.1222658

Abstract

3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one has been optimized using the DFT/B3LYP and B3PW91 methods with the 6-311G(d,p) basis set in the ground state. The vibrational (IR) frequencies, 1H and 13C NMR chemical shift values (in gas phase and in DMSO solvent), nonlinear optical properties (NLO), HOMO−LUMO analysis and molecular electrostatic potential surfaces of 3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one have been calculated using the DFT/B3LYP and DFT/B3PW91 methods with the 6-311G(d,p) basis set. IR absorption frequencies of titled molecule were calculated by same methods. Theoretically calculated IR data are multiplied with appropriate adjustment factors. The data obtained according to DFT/B3LYP and DFT/B3PW91 are formed using theoretical infrared spectrums. The veda4f program was used in defining IR data which were calculated data. 1H-NMR and 13C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09W. Experimental and theoretical values were inserted into the grafic according to equatation of δ exp=a+b. δ calc. The spectroscopic and structural data of titled molecule has been calculated by using 6-311G(d,p) basis set with DFT/B3LYP and DFT/B3PW9. The values obtained were compared with experimental values.

Keywords

Gaussian 09W, 1.2.4-Triazol-5-one, GIAO, B3PW91, B3LYP.

References

• Aytemiz,F., Yuksek,H., & Beytur, M. (2022). Experimentical and Gaussian calculations of 3-Ethyl-4-(2-benzenesulfonyloxy)- benzylideneamino-4,5-dihydro- 1H-1,2,4-triazol-5-one. The Eurasia Proceedings of Science, Technology, Engineering & Mathematics (EPSTEM), 20, 103-111.