Erol AÇIKKALP, Devrim ÖZÖĞÜT, Semih FİDAN

1,2,4-TRİAZOL VE TÜREVLERİNİN pKa’LARININ TEORİK HESAPLANMASI

Bu çalışamada sekiz adet 1,2,4-triazol türevi asitlik sabitleri (pKa), molekülleri karakterize eden fizikokimyasal parametreler, yarı deneysel kuantum kimyasal metotlar (AM1, PM3, PM5) kullanılarak CAChe 6.0 programı ile hesaplanmıştır. Teorik olarak bulunan pKa de÷erleriyle, deneysel veriler arasındaki paralellik araştırılmıştır. Yapılan hesaplamalar sonucunda termokinetik parametrelerle yapılan hesaplamaların uygun sonuç verdiği bulunmuştur.

Anahtar Kelimeler:

-Triazol, CAche 6.0, yarõ- deneysel yöntem (AM1, PM3, PM5), pKa..

Theorıtıcal Calculatıon Of Pka Of 1,2,4-Trıazole And Its Derıvatıves

In the present resarch the acidity values pKa of eight 1,2,4-triazole derivatives were calculated by using physicochemical semi-empirical methods (AM1,PM3,PM5) .CAChe 6.0 experimental pKa values were compared to theoretical results calculated with semi-empirical methods. It was found that the calculation methods using thermokinetic parameters and most experimental results werein good agurement.

Keywords:

Triazole, CAChe 6.0, semi-empirical methods (AM1, PM3, PM5),

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