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

Yıl 2011, Cilt: 24 Sayı: 2, 51 - 70, 30.12.2011

Erol Açıkkalp Devrim Özöğüt Semih Fidan

Öz

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.

Anahtar Kelimeler

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

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

Öz

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..

Kaynakça

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