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Year 2022, Volume: 20 , 10 - 20, 21.12.2022

Songul Boy Gul Kotan Murat Beytur Haydar Yuksek

https://doi.org/10.55549/epstem.1219822

Abstract

References

  • Boy, S., Kotan,G.,Yüksek, H., & Beytur, M. (2022). Quantum chemical calculations of 3-benzyl-4-(3-ethoxy-2-(4-toluenesulfonlyoxy)-benzlyideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one. The Eurasia Proceedings of Science, Technology, Engineering & Mathematics (EPSTEM), 20, 10-20.

Quantum Chemical Calculations of 3-Benzyl-4-(3-Ethoxy-2-(4-Toluenesulfonlyoxy)-Benzlyideneamino]-4,5-Dihydro-1H-1,2,4-Triazol-5-One

Year 2022, Volume: 20 , 10 - 20, 21.12.2022

Songul Boy Gul Kotan Murat Beytur Haydar Yuksek

https://doi.org/10.55549/epstem.1219822

Abstract

In this study, 3-Benzyl-4-(3-ethoxy-2-(4-toluenesulfonlyoxy)-benzlyideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one was theoretically investigated. Initialy, the molecule was optimized by using DFT(B3LYP)/6-31G(d, p) basis set. The molecule’s structural parameters (dihedral angles, bond lengths and bond angles), HOMO (the highest occupied molecular orbital) and LUMO (the lowest unoccupied molecular orbital) energies, vibrational frequencies, thermodynamic and electronic properties (thermal capacity , rotation constants, entropy , total energy, electronegativity, electron affinity, chemical softness and hardness), the energy gap (ΔEgap = ELUMO-EHOMO), mulliken atomic charges, the surface maps were calculated by using Gaussian09W program. 13C- NMR and 1H-NMR chemical shift values of molecule also were calculated by GIAO. In additon, theoretical infrared (IR) vibration frequencies values which were scaled with certain scala factor were obtained using the veda4f program. Infrared spectra of molecul were formed according to obtained these values. The all spectroscopic and structural data of compounds were calculated by using 6-31G(d, p) basis set with density functional method (DFT/B3LYP) and compared with experimental values.

Keywords

4 5-Dihydro-1H-1 2 4-triazol-5-one Gaussian 09W 6-31G(d p) DFT.

References

  • Boy, S., Kotan,G.,Yüksek, H., & Beytur, M. (2022). Quantum chemical calculations of 3-benzyl-4-(3-ethoxy-2-(4-toluenesulfonlyoxy)-benzlyideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one. The Eurasia Proceedings of Science, Technology, Engineering & Mathematics (EPSTEM), 20, 10-20.
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Details

Primary Language English
Subjects Engineering
Journal Section Articles
Authors

Songul Boy

Gul Kotan

Murat Beytur

Haydar Yuksek

Publication Date December 21, 2022
Published in Issue Year 2022 Volume: 20

Cite

APA Boy, S., Kotan, G., Beytur, M., Yuksek, H. (2022). Quantum Chemical Calculations of 3-Benzyl-4-(3-Ethoxy-2-(4-Toluenesulfonlyoxy)-Benzlyideneamino]-4,5-Dihydro-1H-1,2,4-Triazol-5-One. The Eurasia Proceedings of Science Technology Engineering and Mathematics, 20, 10-20. https://doi.org/10.55549/epstem.1219822
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