A theoretical study on proton-gain behaviors of some azaindole derivatives

Öz

The acidities, relative stabilities (RS), nucleophlicities (η) and proton affinities (PA) of eleven azaindole molecules were determined in both gas and liquid phases using semi-empirical AM1, PM3 and PM5 methods. The calculated pK_a values were compared with those of experimental pK_a values to search a possible correlation. The protonation centres and protonation patterns were elucidated by taking into account of the best fitting results

Anahtar Kelimeler

• Proton gain, azaindole derivatives, semi-empirical calculation

BAZI AZAİNDOL TÜREVLERİNİN PROTON ALMA DAVRANIŞLARININ TEORİK OLARAK İNCELENMESİ

Öz

Yedi adet azaindol molekülünün asitlikleri, bağıl kararlılıkları (RS), nukleofilliği (") ve proton ilgileri (PA) yarı-deneysel AM1, PM3 ve PM5 yöntemleriyle hem gaz hem de sıvı fazlarda belirlenmiştir. Hesaplanan pKa değerleri ile deneysel deneysel pKa değerleri arasındaki olası ilişki araştırılmıştır. Protonlanma merkezleri ve protonlanma mekanizmaları için en uygun sonuç dikkate alınarak aydınlatılmıştır.

Anahtar Kelimeler

• Proton gain, azaindole derivatives, semi-empirical calculation

Kaynakça

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