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Journals / Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler / 2011 / Cilt: 1 - Sayı: 2

A theoretical study on basicity behaviour of some 4-aminoquinazoline derivatives

BAZI 4-AMİNOKİNAZOLİN TÜREVLERİNİN BAZLIK DAVRANIŞLARI ÜZERİNE TEORİK BİR ÇALIŞMA

Funda TAY
Taner ARSLAN
Pages
141–148
Publication Date
2011-04-12
DOI
—
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AI Summary & Key Takeaways

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

It was found that most stable forms are amino form and the first protonation occurs at ring nitrogen atom(N1).

📌 3 Key Takeaways

🎯
Objective & Hypothesis:The acidity constants (Ka) of some 6-substitue-4-aminoquinazoline compounds were investigated theoretically.
📊
Key Findings & Data:The gas and aqueous phase geometries and the possible tautomeric forms were defined with full geometry optimization by using B3LYP/6-31G(d) method for 6-substitue-4-aminoquinazoline derivatives.
💡
Conclusion & Impact:It was found that most stable forms are amino form and the first protonation occurs at ring nitrogen atom(N1).
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:Protonlanma · DFT hesaplaması · Aminokinazolin türevleri

Abstract

The acidity constants (Ka) of some 6-substitue-4-aminoquinazoline compounds were investigated theoretically. The gas and aqueous phase geometries and the possible tautomeric forms were defined with full geometry optimization by using B3LYP/6-31G(d) method for 6-substitue-4-aminoquinazoline derivatives. It was found that most stable forms are amino form and the first protonation occurs at ring nitrogen atom(N1).

🔖

Cite This Article

TAY, F., ARSLAN, T. (2011). A theoretical study on basicity behaviour of some 4-aminoquinazoline derivatives. Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler, Cilt: 1 - Sayı: 2, 141–148. https://ajindex.com/articles/253988

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