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).
Primary Language | English |
---|---|
Journal Section | Articles |
Authors | |
Publication Date | April 12, 2011 |
Published in Issue | Year 2011 Volume: 1 Issue: 2 |