Calculation of Acidity Constants of Some Substituted Thiazole Derivatives Using DFT and UV Spectroscopic Methods

Year 2007, Volume: 1 Issue: 8, 23 - 33, 01.02.2007

Dilek Elmalı

Abstract

Keywords

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Calculation of Acidity Constants of Some Substituted Thiazole Derivatives Using DFT and UV Spectroscopic Methods

Abstract

Beş üyeli (pirol, tiyofen, furan veya tiyazol) heterosiklik halka sistemlerini içeren bileşiklerin asitlik sabitleri sulu ortamda ve oda sıcaklığında UV-Vis spektroskopik metodu kullanılarak hesaplanmıştır. Hesaplanan pKa değerlerinin açıklanması için aynı zamanda moleküllere ait bazları ve karşılık gelen konjuge asitleri yoğunluk fonksiyonu teorisi metotları uygulanarak incelenmiştir. Temel olarak hesaplamalarda B3LYP/ 6-31 G(d) metodu kullanılmıştır. Hesaplamalardan elde edilen sonuçlar ile deneysel sonuçlar karşılaştırılmıştır. Asitlik sabitlerinin incelenmesinde yüksek korelasyon katsayıları elde edildiği gözlenmiştir.

Keywords

Pirol, Tiyofen, Furan

References

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