Author/Authors
TAY, Funda Eskişehir Osmangazi University - Science and Arts Faculty - Chemistry Department, TURKEY , ARSLAN, Taner Eskişehir Osmangazi University - Science and Arts Faculty - Chemistry Department, TURKEY
Title Of Article
A THEORETICAL STUDY ON BASICITY BEHAVIOUR OF SOME 4-AMINOQUINAZOLINE DERIVATIVES
شماره ركورد
41844
Abstract
The acidity constants (Ka) of five 6-substitue-4-aminoquinazoline compounds were determined theoretically. The gas and aqueous phase geometries and possible tautomeric forms were defined with full geometry optimization by using B3LYP/6-31G(d) method for the 4-aminoquinazoline derivatives. It was found that most stable forms are amino form and the first protonation occurs at the ring nitrogen atom N1.
From Page
141
NaturalLanguageKeyword
Protonation , DFT calculation , Aminoquinazoline derivatives , Tautomerism.
JournalTitle
Eskişehir Technical University Journal of Science and Technology B - Theoretical Sciences
To Page
148
JournalTitle
Eskişehir Technical University Journal of Science and Technology B - Theoretical Sciences
Link To Document