- Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler
- Volume:1 Issue:2
- A theoretical study on basicity behaviour of some 4-aminoquinazoline derivatives
A theoretical study on basicity behaviour of some 4-aminoquinazoline derivatives
Authors : Funda TAY, Taner ARSLAN
Pages : 141-148
View : 17 | Download : 7
Publication Date : 2011-08-17
Article Type : Research Paper
Abstract :Normal 0 21 false false false TR X-NONE X-NONE MicrosoftInternetExplorer4 The acidity constants (K a ) 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).Keywords : Protonlanma, DFT hesaplaması, Aminokinazolin türevleri, Tautomerizm