Enviar artigo por via de e-mail Dissociation Constants of Silanol Groups of Silic Acids: Quantum Chemical Estimations
- Autores: Onizhuk M.O.1, Panteleimonov A.V.1, Kholin Y.V.1, Ivanov V.V.1
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Afiliações:
- Karazin Kharkiv National University
- Edição: Volume 59, Nº 2 (2018)
- Páginas: 261-271
- Seção: Article
- URL: https://journals.rcsi.science/0022-4766/article/view/161867
- DOI: https://doi.org/10.1134/S0022476618020026
- ID: 161867
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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.
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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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