Author/Authors
ÇALIŞ, Sevgül Bursa Uludağ University - Faculty of Education, Turkey , BERBER, Halil Anadolu University - Science Faculty - Department of Chemistry, Turkey , UYSAL, Ülkü Dilek Anadolu University - Science Faculty - Department of Chemistry, Turkey , ÖĞRETİR, Cemil Eskişehir Osmangazi University - Faculty of Arts and Sciences - Department of Chemistry, Turkey
Title Of Article
A THEORETICAL STUDY ON PROTON-GAIN BEHAVIORS OF SOME AZAINDOLE DERIVATIVES
شماره ركورد
41845
Abstract
The acidities, relative stabilities (RS), nucleophilicities (η) and proton affinities (PA) of seven azaindole molecules were determined in both gas and liquid phases using semi-empirical AM1, PM3 and PM5 methods. The calculated pKa values were compared with those of experimental pKa values to search for a possible correlation. The protonation centers and protonation patterns were elucidated by taking into account of the best fitting results.
From Page
149
NaturalLanguageKeyword
Proton gain , Azaindole derivatives , Semi , empirical calculation.
JournalTitle
Eskişehir Technical University Journal of Science and Technology B - Theoretical Sciences
To Page
167
JournalTitle
Eskişehir Technical University Journal of Science and Technology B - Theoretical Sciences
Link To Document