Influence of the solvent on the Lewis acidity of antimony pentahalides and group 13 Lewis acids toward acetonitrile and pyridine
© 2021 Wiley Periodicals LLC.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 42(2021), 25 vom: 30. Sept., Seite 1792-1802 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
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2021
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Lewis acidity SMD method group 13 elements molecular complexes solvent effects |
| Zusammenfassung: | © 2021 Wiley Periodicals LLC. Energetic effects of solvation of SbF5 , SbCl5 , 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 |
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| Beschreibung: | Date Revised 06.08.2021 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.26713 |