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Journals / Bilecik Şeyh Edebali Üniversitesi Fen Bilimleri Dergisi / 2026 / Cilt: 6 Özel Sayı

Investigations of Structural Properties, Spectroscopic Aspects, Electronic and Thermodynamic Properties of 3-Benzyl-4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-Dihydro-1H-1,2,4-Triazol-5-one with DFT/HF Basis Sets

3-Benzil-4-[3-(3-metoksibenzoksi)-benzilidenamino]-4,5-Dihidro-1H-1,2,4-Triazol-5-on'un DFT/HF Temel Setleriyle Yapısal Özelliklerinin, Spektroskopik Yönlerinin, Elektronik ve Termodinamik Özelliklerinin İncelenmesi

Hilal Medetalibeyoğlu(KAFKAS UNIVERSITY)0000-0002-1310-6811
Haydar Yüksek(KAFKAS UNIVERSITY)0000-0003-1289-1800
Pages
74–98
Publication Date
2019-09-30
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AI Summary & Key Takeaways

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

The UV-vis data (ethanol) were calculated and all spectral parameters were compared with experimental data.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:In this paper, firstly the synthesis , FT-IR, NMR chemical shifts, UV–Vis spectra l values of 3 -benzyl-4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-dihydro-1 H -1,2,4-triazol-5-one (1) have been investigated.
📊
Key Findings & Data:Later, this molecule was optimized by using B3LYP and HF methods with 6-311G(d)/3-21G basis sets.
💡
Conclusion & Impact:The UV-vis data (ethanol) were calculated and all spectral parameters were compared with experimental data.
🔬Design:Araştırma Makalesi
📍Scope:Comprehensive Sample
⚙️Variables:4-Amino-1H-1 2 4-Triazole · 6-311G(d) · 3-21G

Abstract

In this paper, firstly the synthesis , FT-IR, NMR chemical shifts, UV–Vis spectra l values of 3 -benzyl-4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-dihydro-1 H -1,2,4-triazol-5-one (1) have been investigated. Later, this molecule was optimized by using B3LYP and HF methods with 6-311G(d)/3-21G basis sets. Electronic and thermodynamic parameters, geometric and structural properties, HOMO-LUMO energy values, the molecular electrostatic potential (MEP) and Mulliken atomic charges of titled molecule have been carried out. 1 H-NMR and 13 C-NMR isotropic shift values of this molecule (in DMSO solvent and in the ground state) were performed by GIAO method. The geometric and spectroscopic parameters of titled molecule were performed by using density functional (DFT/B3LYP) and Hartree–Fock methods (HF) with the 6-311G(d) and 3-21G basis sets. Also, t he determination of FT-IR values was used the veda4f software program. The UV-vis data (ethanol) were calculated and all spectral parameters were compared with experimental data.

Özet

In this paper, firstly the synthesis , FT-IR, NMR chemical shifts, UV–Vis spectra l values of 3 -benzyl-4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-dihydro-1 H -1,2,4-triazol-5-one (1) have been investigated. Later, this molecule was optimized by using B3LYP and HF methods with 6-311G(d)/3-21G basis sets. Electronic and thermodynamic parameters, geometric and structural properties, HOMO-LUMO energy values, the molecular electrostatic potential (MEP) and Mulliken atomic charges of titled molecule have been carried out. 1 H-NMR and C-NMR isotropic shift values of this molecule (in DMSO solvent and in the ground state) were performed by GIAO method. The geometric and spectroscopic parameters of titled molecule were performed by using density functional (DFT/B3LYP) and Hartree–Fock methods (HF) with the 6-311G(d) and 3-21G basis sets. Also, t he determination of FT-IR values was used the veda4f software program. The UV-vis data (ethanol) were calculated and all spectral parameters were compared with experimental data.

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Cite This Article

Medetalibeyoğlu, H., Yüksek, H. (2019). Investigations of Structural Properties, Spectroscopic Aspects, Electronic and Thermodynamic Properties of 3-Benzyl-4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-Dihydro-1H-1,2,4-Triazol-5-one with DFT/HF Basis Sets. Bilecik Şeyh Edebali Üniversitesi Fen Bilimleri Dergisi, Cilt: 6 Özel Sayı, 74–98. https://doi.org/10.35193/bseufbd.567808

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