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Journals / Caucasian Journal of Science / 2014 / Cilt: 1 Sayı: 1

3-METİL-4-(2-ASETOKSİ-3-METOKSİ)BENZİLİDENAMİNO-4,5- DİHİDRO-1H-1,2,4-TRİAZOL-5-ON MOLEKÜLÜNÜN SENTEZİ, GAUSSIAN 09W PROGRAMIYLA DENEYSEL VE TEORİK ÖZELLİKLERİNİN İNCELENMESİ

Muzaffer Alkan(KAFKAS ÜNİVERSİTESİ, EĞİTİM FAKÜLTESİ, İLKÖĞRETİM BÖLÜMÜ)
Abdurrahman Gürbüz(KAFKAS ÜNİVERSİTESİ, ATATÜRK SAĞLIK HİZMETLERİ MESLEK YÜKSEKOKULU)
Haydar Yüksek(KAFKAS ÜNİVERSİTESİ, FEN-EDEBİYAT FAKÜLTESİ, KİMYA BÖLÜMÜ)
Gül Kotan(KAFKAS ÜNİVERSİTESİ, FEN-EDEBİYAT FAKÜLTESİ, KİMYA BÖLÜMÜ)
Önder Albayrak(KAFKAS ÜNİVERSİTESİ, EĞİTİM FAKÜLTESİ, İLKÖĞRETİM BÖLÜMÜ)
Pages
129–137
Publication Date
2014-12-31
DOI
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AI Summary & Key Takeaways

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

Bond angles, bond lenghts, HOMO-LUMO energies, formal charges, dipole moments and energy of molecule were calculated by using B3LYP/6311G(d,p) and HF/6311G(d,p) methods.

📌 3 Key Takeaways

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Objective & Hypothesis:In this study, firstly 3-methyl-4-amino-4,5-dihydro-1H-1,2,4-riazole-5-one requiring for this study were synthesized.
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Key Findings & Data:Then, the reaction of this compound with 2-acetoxy-3-methoxybenzaldehyde, which wassynthesized by the reaction of 2-hydroxy-3-methoxybenzaldehyde with aceticanhydride, was investigated and novel 3-methyl-4-(2-acetoxy-3-methoxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one was obtained.
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Conclusion & Impact:Bond angles, bond lenghts, HOMO-LUMO energies, formal charges, dipole moments and energy of molecule were calculated by using B3LYP/6311G(d,p) and HF/6311G(d,p) methods.
🔬Design:Araştırma Makalesi
📍Scope:Comprehensive Sample
⚙️Variables:3-METİL · 2-ASETOKSİ-3-METOKSİ · BENZİLİDENAMİNO

Abstract

In this study, firstly 3-methyl-4-amino-4,5-dihydro-1H-1,2,4-riazole-5-one requiring for this study were synthesized. Then, the reaction of this compound with 2-acetoxy-3-methoxybenzaldehyde, which wassynthesized by the reaction of 2-hydroxy-3-methoxybenzaldehyde with aceticanhydride, was investigated and novel 3-methyl-4-(2-acetoxy-3-methoxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one was obtained. The theoritical calculation of 3-methyl-4-(2-acetoxy-3-methoxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one molecule was optimizated by using of B3LYP/6311G(d,p) and HF/6311G(d,p) basic sets. With Gaussian 09W programme, 1HNMR and 13C NMR chemical shift values were calculated and compared with experimental data. Bond angles, bond lenghts, HOMO-LUMO energies, formal charges, dipole moments and energy of molecule were calculated by using B3LYP/6311G(d,p) and HF/6311G(d,p) methods.

Özet

Çalışma için gerekli 3-metil-4-amino-4,5-dihidro-1H-1,2,4-triazol-5-on bileşiği asetonitrilden başlanarak sentezlenmiştir. Bu amaçla Pinner Metodu kullanılarak [1] Denklem 1 uyarınca etil imidoasetat hidroklorür (1) elde edilmiş ve bu bileşiğin soğukta mutlak etanollü ortamda etil karbazat ile muamelesinden Denklem 2 uyarınca karşın olan 2 tipi etil asetat etoksi karbonilhidrazon bileşiği sentezlenmiştir. 2 bileşiğinin hidrazin hidrat ile muamelesinden ise 3-metil-4-amino-4,5-dihidro-1H-1,2,4-triazol-5-on (3) bileşiği elde edilmiştir (Denklem 1-3) [2-6].

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Cite This Article

Alkan, M., Gürbüz, A., Yüksek, H., Kotan, G., Albayrak, Ö. (2014). 3-METİL-4-(2-ASETOKSİ-3-METOKSİ)BENZİLİDENAMİNO-4,5- DİHİDRO-1H-1,2,4-TRİAZOL-5-ON MOLEKÜLÜNÜN SENTEZİ, GAUSSIAN 09W PROGRAMIYLA DENEYSEL VE TEORİK ÖZELLİKLERİNİN İNCELENMESİ. Caucasian Journal of Science, Cilt: 1 Sayı: 1, 129–137. https://ajindex.com/articles/1468975

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References (3)

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