Author/Authors
BERBER, Halil Anadolu Üniversitesi - Fen Fakültesi - Kimya Bölümü, Turkey , UYSAL, Ülkü Dilek Anadolu Üniversitesi - Fen Fakültesi - Kimya Bölümü, Turkey
Title Of Article
CALCULATION OF ACIDITY CONSTANTS OF AZO DYES DERIVED 4-(PHENYLDIAZENYL)BENZENE-1,3 -DIOL BY DFT METHOD
شماره ركورد
41872
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 program (B3LYP/6-311++G(d,p)). The theoretical data has compared with those of experimental ones. 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 R^2=0,9996. First deprotonation is on the hydrogen binding O1 with the correlation constants (R^2=0, 9957) and second deprotonation is on the hydrogen binding O1 and O2 with R^2=0, 9715.
From Page
67
NaturalLanguageKeyword
Azo dye , Acidity constant , Theoretical calculation , pKa , DFT
JournalTitle
Eskişehir Technical University Journal of Science and Technology B - Theoretical Sciences
To Page
83
JournalTitle
Eskişehir Technical University Journal of Science and Technology B - Theoretical Sciences
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