Journals / Journal of the Turkish Chemical Society Section A: Chemistry / 2015 / Cilt: 2 - Sayı: 2
CALCULATION OF ACIDITY CONSTANTS OF AZO DYES DERIVED 4-(PHENYLDIAZENYL)BENZENE-1,3-DIOL BY DFT METHOD
- Pages
- 74–77
- DOI
- —
Abstract
In this study, all acidity constants of six azo dyes derived from 4-(phenyldiazenyl)benzene-1,3-diol have been calculated by DFT method with Gaussian09 [1] program (B3LYP/6-311++G(d,p)) [2].The theoretical data has compared with those of experimental ones [3]. Then, proton gain and loose centers of these molecules have been determined. It has been indicated that first protonation is on N1 nitrogen with correlation constant R2=0,9996. First deprotonation is on the hydrogen binding O1 with the correlation constants (R2=0, 9957) and second deprotonation is on the hydrogen binding O1 and O2 with R2=0, 9715.
Özet
Bu çalısmada, 4-(phenyldiazenyl)benzene-1,3-diolden türetilmis altı azo boyar maddenin asitlik sabitleri Gaussian09 [1] program (B3LYP/6-311++G(d,p)) (DFT metodu) ile hesaplanmıstır.[2]. Elde edilen teorik veriler deneysel verilerle kıyaslanmıstır [3].Daha sonra, bu moleküllerin proton alma ve verme merkezleri belirlenmistir. Đlk protonlanmanın N1 azotu üzerinde olduğu (R2=0,9996 korelasyon sabiti) gösterilmistir. Đlk deprotonlanma O1’e bağlı hidrojendendir (R2=0, 9957) ve ikinci deprotonlanma ise O1 ve O2’ye bağlı olan hidrojendendir (R2=0, 9715).