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

BAZI 4-AMİNOKİNAZOLİN TÜREVLERİNİN BAZLIK DAVRANIŞLARI ÜZERİNE TEORİK BİR ÇALIŞMA

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

Funda TAY,Taner ARSLAN

Sayfa
141–148
DOI
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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).

Anahtar kelimeler: Protonlanma, DFT hesaplaması, Aminokinazolin türevleri, Tautomerizm