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

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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 : 62 | Download : 14

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

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