Theoretical study (ab initio and DFT methods) on acidic dissociation constant of xylenol orange in aqueous solution

Theoretical study (ab initio and DFT methods) on acidic dissociation constant of xylenol orange in aqueous solution

Analytical measurement of materials requires exact knowledge of their acid dissociation constant (pKa) values. In recent years, quantum mechanical calculations have been extensively used to study of acidities in the aqueous solutions and the results were compared with the experimental values. In thi...

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Bibliographic Details
Main Authors: F. Kiani, F. Ghadernezhad, F. Koohyar, S. A. Shahidi
Format: Article
Language:English
Published: Chemical Society of Ethiopia 2017-07-01
Series:Bulletin of the Chemical Society of Ethiopia
Subjects:
Ab initio
DFT method
Ionization constant
Xylenol orange
Atomic charge
Online Access:https://www.ajol.info/index.php/bcse/article/view/159055

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