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

M. O. Onizhuk; A. V. Panteleimonov; Yu. V. Kholin; V. V. Ivanov

doi:10.1134/S0022476618020026

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

作者: Onizhuk M.O.¹, Panteleimonov A.V.¹, Kholin Y.V.¹, Ivanov V.V.¹
隶属关系:
1. Karazin Kharkiv National University
期: 卷 59, 编号 2 (2018)
页面: 261-271
栏目: Article
URL: https://journals.rcsi.science/0022-4766/article/view/161867
DOI: https://doi.org/10.1134/S0022476618020026
ID: 161867

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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 pK_a values of silanol groups. In particular, pK_a values are shown to vary widely depending on the features of the system of hydrogen bonds.