DOI

An ab initio study of the monomeric and dimeric forms of group 13 metal halides in model electrophilic aromatic substitution reaction has been performed. Several computational approaches have been tested. It is found that MP2/LANL2DZ(d)+ results are in good agreement with experiment, in contrast to data obtained at MP2/DZP and MP4/DZP++//MP2/DZP levels of theory. Formation of C6H7+ · M2Cl7 ion pairs is more favorable compared to C6H7- · MCl4-, for both Al and Ga, which suggests that dimeric forms of the metal halides should play a significant role in the electrophilk aromatic substitution reactions.

Original languageEnglish
Pages (from-to)412-418
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume100
Issue number4 SPEC. ISS.
DOIs
StatePublished - 15 Nov 2004

    Research areas

  • Catalyst, Electrophilic aromatic substitution, Friedel-Crafts reactions, Group 13 metal halides, Lewis acids, MP2

    Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

ID: 17373200