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Journals / Kafkas Üniversitesi Fen Bilimleri Enstitüsü Dergisi / 2026 / Cilt: 10 Sayı: 1

Investigation of Some Theoretical Properties of 1-Methyl-3-phenyl-4-[3-(pnitrobenzoxy)benzylideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one

1-Metil-3-fenil-4-[3-(p-nitrobenzoksi)benzilidenamino]-4,5-dihidro-1H-1,2,4- triazol-5-on Bileşiğinin Bazı Teorik Özelliklerinin İncelenmesi

Hilal Medetalibeyoğlu(KAFKAS ÜNİVERSİTESİ, FEN-EDEBİYAT FAKÜLTESİ, KİMYA BÖLÜMÜ)
Özlem Gürsoy Kol(KAFKAS ÜNİVERSİTESİ, FEN-EDEBİYAT FAKÜLTESİ, KİMYA BÖLÜMÜ)
Murat Beytur(KAFKAS ÜNİVERSİTESİ, FEN-EDEBİYAT FAKÜLTESİ, KİMYA BÖLÜMÜ)
Haydar Yüksek(KAFKAS ÜNİVERSİTESİ, FEN-EDEBİYAT FAKÜLTESİ, KİMYA BÖLÜMÜ)
Pages
25–36
Publication Date
2017-10-23
DOI
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AI Summary & Key Takeaways

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⚡ TL;DR(Too Long; Didn't Read)

Furthermore, bond angles, bond lengths, Mulliken atomic charges, HOMO-LUMO energies, dipole moments, total energies of 1-methyl-3- phenyl-4-[3-(p-nitrobenzoxy)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one have been investigated.

📌 3 Key Takeaways

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Objective & Hypothesis:In this study, 1-methyl-3-phenyl-4-[3-(p-nitrobenzoxy)benzylidenamino]- 4,5-dihydro-1H-1,2,4-triazol-5-one was optimized by using the B3LYP/6-31G(d) and HF/6-31G(d) basis sets. 1H-NMR and 13C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09W.
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Key Findings & Data:The Veda4f program was used in defining IR data which were calculated theoretically.
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Conclusion & Impact:Furthermore, bond angles, bond lengths, Mulliken atomic charges, HOMO-LUMO energies, dipole moments, total energies of 1-methyl-3- phenyl-4-[3-(p-nitrobenzoxy)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one have been investigated.
🔬Design:Araştırma Makalesi
📍Scope:Comprehensive Sample
⚙️Variables:4-Triazol-5-on · GIAO · B3LYP

Abstract

In this study, 1-methyl-3-phenyl-4-[3-(p-nitrobenzoxy)benzylidenamino]- 4,5-dihydro-1H-1,2,4-triazol-5-one was optimized by using the B3LYP/6-31G(d) and HF/6-31G(d) basis sets. 1H-NMR and 13C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09W. Experimental and theoretical values were inserted into the grafic according to equatation of δ exp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. IR absorption frequencies of this compound were also calculated by two methods. The Veda4f program was used in defining IR data which were calculated theoretically. Furthermore, bond angles, bond lengths, Mulliken atomic charges, HOMO-LUMO energies, dipole moments, total energies of 1-methyl-3- phenyl-4-[3-(p-nitrobenzoxy)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one have been investigated.

Özet

Bu çalışmada, 1-metil-3-fenil-4-[3-( p -nitrobenzoksi)benzilidenamino]-4,5-dihidro-1 H -1,2,4-triazol-5-on bileşiği B3LYP/6-31G(d) ve HF/6-31G(d) temel setleri kullanılarak optimize edilmiştir. 1 H-NMR ve 13 C-NMR kimyasal kayma değerleri GIAO metoduyla Gaussian G09W paket programı kullanılarak hesaplanmıştır. Deneysel ve teorik olarak bulunan değerler δ exp=a+b. δ calc. eşitliğine göre grafiğe geçirilmiştir. Sigmaplot programı kullanılarak a ve b sabitleri regresyon katsayısı ile standart hata değerleri bulunmuştur. Bu bileşiğin IR frekans değerleri de aynı metodla hesaplanmıştır. Teorik olarak hesaplanan IR verilerinin tanımlanmasında Veda4f programı kullanılmıştır. İlaveten, 1-metil-3-fenil-4-[3-( p -nitrobenzoksi)benzilidenamino]-4,5-dihidro-1 H -1,2,4-triazol-5-on bileşiğinin bağ açıları, bağ uzunlukları, Mulliken atomik yükleri, HOMO-LUMO enerjileri, dipol momentleri, toplam enerjileri incelenmiştir.

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Cite This Article

Medetalibeyoğlu, H., Kol, Ö. G., Beytur, M., Yüksek, H. (2017). Investigation of Some Theoretical Properties of 1-Methyl-3-phenyl-4-[3-(pnitrobenzoxy)benzylideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one. Kafkas Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 10 Sayı: 1, 25–36. https://ajindex.com/articles/1593554

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