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

Yıl 2011, Cilt: 1 Sayı: 2, 141 - 148, 12.04.2011

Funda Tay Taner Arslan

Öz

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).

Anahtar Kelimeler

Protonation, DFT calculation, aminoquinazoline derivatives, taoutomerizm

BAZI 4-AMİNOKİNAZOLİN TÜREVLERİNİN BAZLIK DAVRANIŞLARI ÜZERİNE TEORİK BİR ÇALIŞMA

Öz

Anahtar Kelimeler

Protonlanma, DFT hesaplaması, Aminokinazolin türevleri, Tautomerizm

Kaynakça

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