In the present resarch the acidity values pKa of eight 1,2,4-triazole derivatives were
calculated by using physicochemical parameter that characterize these molecules and
quantum chemical semi-empirical methods (AM1, PM3, PM5) with CAChe 6.0 program.
Experimental pKa values were compared with theoretical results calculated with semiempirical
methods.
As a result of theoretical investigation, it is found that PM5 method is the most
consisted with the experimental results.
Bu çalısmada sekiz tane 1,2,4-triazol türevi, molekülleri karakterize eden
fizikokimyasal parametreler, yarı deneysel kuantum kimyasal yöntemler kullanılarak (AM1,
PM3, PM5) hesaplanmıstır. Teorik bulunan pKa degerleriyle deneysel pKa verileri arasındaki
paralellik arastırılmıstır.
Yapılan hesaplamalar sonucunda PM5 yönteminin en uygun sonucu verdigi
görülmüstür.
