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

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 p K a values of sil...

Full description

Saved in:
Bibliographic Details
Published in:Journal of structural chemistry 2018-03, Vol.59 (2), p.261-271
Main Authors: Onizhuk, M. O., Panteleimonov, A. V., Kholin, Yu. V., Ivanov, V. V.
Format: Article
Language:English
Subjects:
Atomic
Atomic/Molecular Structure and Spectra
Chemistry
Chemistry and Materials Science
Functionals
Hydrogen bonding
Hydrogen bonds
Inorganic Chemistry
Molecular
Optical and Plasma Physics
Organic chemistry
Physical Chemistry
Quantum chemistry
Silicon dioxide
Solid State Physics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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 p K a values of silanol groups. In particular, p K a values are shown to vary widely depending on the features of the system of hydrogen bonds.
ISSN:0022-4766
1573-8779
DOI:10.1134/S0022476618020026