Possible formation of H3O+ cations due to aluminum fluoride interactions with water

Dorota Wileńska , Piotr Skurski , Iwona Anusiewicz

Abstract

The isomeric structures formed by the aluminum fluoride (AlF3) system and surrounding water molecules were theoretically examined by employing MP2 and CCSD(T) methods and the aug-cc-pVDZ basis set together with the polarized continuum solvation model within a self-consistent reaction field treatment. The calculations performed for the AlF3·n(H2O) systems (n = 1–6) revealed that facial and meridional octahedral structures correspond to the lowest energy isomers for the AlF3·4H2O, AlF3·5H2O, and AlF3·6H2O systems, whereas the isomers containing the H3O+ and AlF3OH– fragments were predicted to be less stable by only 5–7 kcal/mol, which indicates the possible formation of the hydronium cations in such systems even at room temperature.
Author Dorota Wileńska (FCh / DET / LPh)
Dorota Wileńska,,
- Laboratory of Photocatalysis
, Piotr Skurski (FCh / DTCh / LQCh)
Piotr Skurski,,
- Laboratory of Quantum Chemistry
, Iwona Anusiewicz (FCh / DTCh / LQCh)
Iwona Anusiewicz,,
- Laboratory of Quantum Chemistry
Other language title versions
Journal seriesJournal of Physical Chemistry A, ISSN 1089-5639, (A 30 pkt)
Issue year2017
Vol121
No22
Pages4372-4378
Publication size in sheets0.5
ASJC Classification1606 Physical and Theoretical Chemistry
DOIDOI:10.1021/acs.jpca.7b03056
URL http://pubs.acs.org/doi/pdf/10.1021/acs.jpca.7b03056
Languageen angielski
Score (nominal)30
ScoreMinisterial score = 30.0, 01-04-2019, ArticleFromJournal
Ministerial score (2013-2016) = 30.0, 01-04-2019, ArticleFromJournal
Publication indicators WoS Citations = 0; Scopus SNIP (Source Normalised Impact per Paper): 2017 = 0.964; WoS Impact Factor: 2017 = 2.836 (2) - 2017=2.642 (5)
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