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
- Pages
- 141–148
- DOI
- —
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).