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Journals / Caucasian Journal of Science / 2019 / Cilt: 6 Sayı: 2

Spectroscopic Aspects (Experimental/Theoretical (FT-IR, NMR)) and Electronic Properties of 3-p-Chlorobenzyl-4-[3-(3-methoxybenzoxy)- benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one

Hilal Medetalibeyoğlu(KAFKAS UNIVERSITY)0000-0002-1310-6811
Haydar Yüksek(KAFKAS UNIVERSITY)0000-0003-1289-1800
Pages
76–98
Publication Date
2019-12-27
DOI
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AI Summary & Key Takeaways

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

The electron affinity (A), electronegativity (χ), global hardness (η)/softness (σ), ionization potential (I), E LUMO -E HOMO energies, energy gap (ΔE), thermal capacity (CV), mulliken atomic charges, entropy (S), total energy, thermal energies (E), bond angles, dipole moments and bond lengths of the molecule were performed with Gaussian09W program.

📌 3 Key Takeaways

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Objective & Hypothesis:3 - p -Chlorobenzyl -4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-dihydro-1 H -1,2,4-triazol-5-one were optimized using DFT(B3LYP)/HF methods and 6-311G(d) and 3-21G levels.
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Key Findings & Data:The 13 C-NMR and 1 H-NMR (in gas phase/DMSO solvent with GIAO method), FT-IR and UV-vis spectral values were performed using Gaussian09W program package.
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Conclusion & Impact:The electron affinity (A), electronegativity (χ), global hardness (η)/softness (σ), ionization potential (I), E LUMO -E HOMO energies, energy gap (ΔE), thermal capacity (CV), mulliken atomic charges, entropy (S), total energy, thermal energies (E), bond angles, dipole moments and bond lengths of the molecule were performed with Gaussian09W program.
🔬Design:Araştırma Makalesi
📍Scope:Comprehensive Sample
⚙️Variables:4-triazol-5-one · 6-311G(d) · 3-21G

Abstract

3 - p -Chlorobenzyl -4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-dihydro-1 H -1,2,4-triazol-5-one were optimized using DFT(B3LYP)/HF methods and 6-311G(d) and 3-21G levels. The 13 C-NMR and 1 H-NMR (in gas phase/DMSO solvent with GIAO method), FT-IR and UV-vis spectral values were performed using Gaussian09W program package. Theoretical spectral values of the molecule were calculated and compared with experimental data. The FT-IR spectrums were drawn the same methods and levels. Furthermore, the molecular potential surfaces such as the molecular electrostatic potential (MEP), electron density, electron spin potential (ESP), total density and contour maps of titled molecule have been drawn. The electron affinity (A), electronegativity (χ), global hardness (η)/softness (σ), ionization potential (I), E LUMO -E HOMO energies, energy gap (ΔE), thermal capacity (CV), mulliken atomic charges, entropy (S), total energy, thermal energies (E), bond angles, dipole moments and bond lengths of the molecule were performed with Gaussian09W program.

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Cite This Article

Medetalibeyoğlu, H., Yüksek, H. (2019). Spectroscopic Aspects (Experimental/Theoretical (FT-IR, NMR)) and Electronic Properties of 3-p-Chlorobenzyl-4-[3-(3-methoxybenzoxy)- benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one. Caucasian Journal of Science, Cilt: 6 Sayı: 2, 76–98. https://ajindex.com/articles/1468914

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