Dissociation Constants of Silanol Groups of Silic Acids: Quantum Chemical Estimations


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Resumo

Dissociation constants of silanol groups on the silica surface are calculated with the DFT quantum chemical method using B3LYP and M06 functionals. Structural features of silanol fragments and the presence of hydrogen-bonded water clusters are shown to have significant effects on pKa values of silanol groups. In particular, pKa values are shown to vary widely depending on the features of the system of hydrogen bonds.

Sobre autores

M. Onizhuk

Karazin Kharkiv National University

Email: vivanov@karazin.ua
Ucrânia, Kharkiv

A. Panteleimonov

Karazin Kharkiv National University

Email: vivanov@karazin.ua
Ucrânia, Kharkiv

Yu. Kholin

Karazin Kharkiv National University

Email: vivanov@karazin.ua
Ucrânia, Kharkiv

V. Ivanov

Karazin Kharkiv National University

Autor responsável pela correspondência
Email: vivanov@karazin.ua
Ucrânia, Kharkiv

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