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DFT ve UV Spektroskopik Yöntemler (Seri B) kullanma Bazı Sübstitüe Thiazole Türevlerinin Asitlik Sabitleri hesaplanması

Calculation of Acidity Constants of Some Substituted Thiazole Derivatives Using DFT and UV Spectroscopic Methods (Series B)

Journal Name:

  • Çankaya University Journal of Arts and Sciences

Publication Year:

  • 2007

Key Words:

Keywords (Original Language):

Author NameUniversity of AuthorFaculty of Author
Abstract (2. Language): 
The acidity constants of the compounds, including five-membered heterocyclic (pyrrole, thiophene, furan or thiazole) ring systems were determined at 25oC in aqueous solitions, applying UV-Vis spectroscopic method that uses absorbance diagrams,. In order to explain the pKa values obtained, also the molecule conformations of the bases and their corresponding conjugate acids were investigated, applying density functional theory methods. Basis set at the B3LYP/ 6-31 G(d) level of theory was used for calculations. The results obtained from the calculations were compared with the experimental findings. It seems that high coefficient of correlation for the calculation in determination of acidity constants were observed.
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Abstract (Original Language): 
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 karşılaştmlmıştır. Asitlik sabitlerinin incelenmesinde yüksek korelasyon katsayıları elde edildiği gözlenmiştir.
FULL TEXT (PDF): 
PDF icon arastirmax-dft-uv-spektroskopik-yontemler-seri-b-kullanma-bazi-substitue-thiazole-turevlerinin-asitlik-sabitleri-hesaplanmasi.pdf
  • 1
23-33
  • Turkish

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