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Journals / International Journal of Chemistry and Technology / 2026 / Volume: 3 Issue: 1

Investigation of theoretical properties of 1-Acetyl-3-(p-methylbenzyl)-4-(3-methyl-2- thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one molecule

Gül Kotan(KARS VOCATIONAL SCHOOL)0000-0002-4507-9029
Bedrettin Savaş(KARS VOCATIONAL SCHOOL)0000-0002-6620-5493
Haydar Yüksek(KAFKAS UNIVERSITY, FACULTY OF SCIENCE AND LETTERS)0000-0003-1289-1800
Pages
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Publication Date
2019-06-28
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

Finally, bond angles, bond lengths, mulliken atomic charges, HOMO-LUMO energy, E LUMO -E HOMO energy gap (ΔE), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), total energy of the molecule, dipole moment and thermodynamic properties were calculated with Gaussian 09W program.

📌 3 Key Takeaways

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Objective & Hypothesis:In this study, firstly, 1-acetyl- 3-( p - methylbenzyl)-4-( 3- methyl-2- thienyl methylene amino )-4,5-dihydro-1 H -1,2,4-triazol -5- one molecule was optimized by using the B3LYP/DFT631G (d) and HF/631G (d) basis sets.
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Key Findings & Data:Then, the veda4f program was used in defining of IR data theoretically.
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Conclusion & Impact:Finally, bond angles, bond lengths, mulliken atomic charges, HOMO-LUMO energy, E LUMO -E HOMO energy gap (ΔE), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), total energy of the molecule, dipole moment and thermodynamic properties were calculated with Gaussian 09W program.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Gaussian G09W · Veda4f · HOMO-LUMO

Abstract

In this study, firstly, 1-acetyl- 3-( p - methylbenzyl)-4-( 3- methyl-2- thienyl methylene amino )-4,5-dihydro-1 H -1,2,4-triazol -5- one molecule was optimized by using the B3LYP/DFT631G (d) and HF/631G (d) basis sets. Then, the veda4f program was used in defining of IR data theoretically. IR (infrared) vibrational frequencie values with two different basis sets of molecule was calculated in gas phase and multiplied by adjustment scale factors. Infrared spectra of molecule according to these values obtained were formed. Furthermore, 1 H-NMR and 13 C-NMR isotropic shift values were calculated by GIAO method. Experimental and theoretical values of analyzed molecule were inserted into the graphic according to equation of δ exp = a + b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. Finally, bond angles, bond lengths, mulliken atomic charges, HOMO-LUMO energy, E LUMO -E HOMO energy gap (ΔE), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), total energy of the molecule, dipole moment and thermodynamic properties were calculated with Gaussian 09W program.

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Cite This Article

Kotan, G., Savaş, B., Yüksek, H. (2019). Investigation of theoretical properties of 1-Acetyl-3-(p-methylbenzyl)-4-(3-methyl-2- thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one molecule. International Journal of Chemistry and Technology, Volume: 3 Issue: 1. https://doi.org/10.32571/ijct.474279

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