DOI

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.

Язык оригиналаанглийский
Страницы (с-по)1792-1802
Число страниц11
ЖурналJournal of Computational Chemistry
Том42
Номер выпуска25
DOI
СостояниеОпубликовано - 30 сен 2021

    Предметные области Scopus

  • Химия (все)

ID: 84604930