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.
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