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Year 2022, Volume: 20 , 66 - 76, 21.12.2022

Fevzi Aytemız Murat Beytur Haydar Yuksek

https://doi.org/10.55549/epstem.1222644

Abstract

References

  • Aytemiz, F., Beytur, M., & Yüksek, H. (2022). 2-(3-Methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl-azomethine)-phenyl. The Eurasia Proceedings of Science, Technology, Engineering & Mathematics (EPSTEM), 20, 66-76.

2-(3-Methyl-4,5-Dihydro-1H-1,2,4-Triazol-5-One-4-yl-Azomethine)-Phenyl Cinnamate: Theoretical and Experimentical Properties

Year 2022, Volume: 20 , 66 - 76, 21.12.2022

Fevzi Aytemız Murat Beytur Haydar Yuksek

https://doi.org/10.55549/epstem.1222644

Abstract

In this study, theoretically spectral values of 2-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl-azomethine)-phenyl cinnamate was calculated according to Gaussian G09W software. These theoretical values were compared with experimental values and obtained the results are interpreted. For this purpose, firstly, 2-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl-azomethine)-phenyl cinnamate molecula were optimized using B3LYP/6-311G(2d,p) basis set. Bond angles, bond lengths, dihedral angles, dipole moments, the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy, mulliken charges and total energy of the molecule were calculated with B3LYP/6-311G(2d,p) basis set. UV-vis values in ethanol were calculated. In addition, Theoretically calculated IR values of this compound were calculated in gas phase. The calculated IR values are multiplied with appropriate scale factors and the values obtained according to B3LYP method is obtained using theoretical infrared spectrum. The identification of calculated IR values were used veda4f program. Finally, 1H-NMR and 13C-NMR spectral values according to GIAO method was calculated in gas phase and in DMSO solvent. Theoretically and experimentally values were inserted into the graphic according to equitation of δexp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. The calculated and experimental results were exhibited a very good agreement.

Keywords

1.2.4-Triazol-5-one Gaussian 09W GIAO B3LYP Dihedral.

References

  • Aytemiz, F., Beytur, M., & Yüksek, H. (2022). 2-(3-Methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl-azomethine)-phenyl. The Eurasia Proceedings of Science, Technology, Engineering & Mathematics (EPSTEM), 20, 66-76.
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Details

Primary Language English
Subjects Engineering
Journal Section Articles
Authors

Fevzi Aytemız

Murat Beytur

Haydar Yuksek

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

Cite

APA Aytemız, F., Beytur, M., & Yuksek, H. (2022). 2-(3-Methyl-4,5-Dihydro-1H-1,2,4-Triazol-5-One-4-yl-Azomethine)-Phenyl Cinnamate: Theoretical and Experimentical Properties. The Eurasia Proceedings of Science Technology Engineering and Mathematics, 20, 66-76. https://doi.org/10.55549/epstem.1222644
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