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Year 2022, Volume: 20 , 49 - 57, 21.12.2022

Gul Kotan Murat Beytur Haydar Yuksek

https://doi.org/10.55549/epstem.1222528

Abstract

References

  • Kotan, G., Beytur, M. & Yuksek, H. (2022). Experımental (ft-ır, 13c/ 1h-nmr) and dft studies of 3-(p methylbenzyl)-4-(4-methylthıobenzylidenamino-4,5-dihydro-1h-1,2,4-triazol-5-one. The Eurasia Proceedings of Science, Technology, Engineering & Mathematics (EPSTEM), 20, 49-57.

Experimental (Ft-Ir, 13c/ 1h-Nmr) and Dft Studies of 3-(P-Methylbenzyl)-4-(4-Methylthiobenzylidenamino-4,5-Dihydro-1h-1,2,4-Triazol-5-One

Year 2022, Volume: 20 , 49 - 57, 21.12.2022

Gul Kotan Murat Beytur Haydar Yuksek

https://doi.org/10.55549/epstem.1222528

Abstract

The 3-(p-Methylbenzyl)-4-(4-methylthiobenzylidenamino-4,5-dihydro-1H-1,2,4-triazol-5-one Schiff base was synthesized for investigated some theoretical properties. Firstly, the molecule was optimized with density functional theory (DFT) method and at the 6-311++G(d,p) basis set of Gaussian 09 program. From the optimized geometry of the molecule, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy and thermodynamics properties (heat capacity CV0, entropy S0 and enthalpy H0), electronic calculations (global hardness (η), electron affinity (A), electronegativity (χ), ionization potential (I), softness (σ)), dipole moments, bond lengths, bond angles, the mulliken charges, the molecular surface maps (molecular electrostatic potential (MEP), the electron density, MEP contour and the total density), the energy gap (ΔEgap = ELUMO-EHOMO), IR vibrational frequency, the electric dipole moment, the static polarizability (α) and the static first-order hyperpolarizability (β) values were calculated with B3LYP/ 6-311++G (d, p). Finally, the 1H NMR and 13C-NMR chemical shift values was calculated with gauge independent atomic orbital (GIAO) method. All theoretical spectral data were compared with experimental data obtained from the literature and regression analysis graphs were drawn.

Keywords

B3LYP DFT HOMO-LUMO GIAO.

References

  • Kotan, G., Beytur, M. & Yuksek, H. (2022). Experımental (ft-ır, 13c/ 1h-nmr) and dft studies of 3-(p methylbenzyl)-4-(4-methylthıobenzylidenamino-4,5-dihydro-1h-1,2,4-triazol-5-one. The Eurasia Proceedings of Science, Technology, Engineering & Mathematics (EPSTEM), 20, 49-57.
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Details

Primary Language English
Subjects Engineering
Journal Section Articles
Authors

Gul Kotan

Murat Beytur

Haydar Yuksek

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

Cite

APA Kotan, G., Beytur, M., & Yuksek, H. (2022). Experimental (Ft-Ir, 13c/ 1h-Nmr) and Dft Studies of 3-(P-Methylbenzyl)-4-(4-Methylthiobenzylidenamino-4,5-Dihydro-1h-1,2,4-Triazol-5-One. The Eurasia Proceedings of Science Technology Engineering and Mathematics, 20, 49-57. https://doi.org/10.55549/epstem.1222528
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