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Influence of the solvent on the Lewis acidity of antimony pentahalides and group 13 Lewis acids toward acetonitrile and pyridine
Author(s) -
Pomogaeva Anna V.,
Timoshkin Alexey Y.
Publication year - 2021
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26713
Subject(s) - chemistry , acetonitrile , pyridine , solvation , lewis acids and bases , gallium , antimony , gibbs free energy , solvent , inorganic chemistry , benzene , dissociation (chemistry) , indium , medicinal chemistry , organic chemistry , thermodynamics , physics , catalysis
Energetic effects of solvation of SbF 5 , SbCl 5 , and 21 group 13 Lewis acids (LA) and their molecular complexes with acetonitrile and pyridine are evaluated using SMD approach. Compared to the gas phase, solvation increases the stability of boron‐ and aluminum‐containing complexes but decreases the stability of gallium and indium‐containing homologs due to larger solation energies of free LA. New Lewis acidity scales, based on the Gibbs energy of dissociation of the molecular complexes LA·pyridine and LA·acetonitrile in the gas phase, in benzene and acetonitrile solutions, are proposed.