Pathways of electrophilic aromatic substitution reactions catalyzed by group 13 trihalides: An ab initio study

Alexey N. Volkov, Alexey Y. Timoshkin, Andrew V. Suvorov

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14 Citations (Scopus)

Abstract

An ab initio study of the two possible pathways of ectrophilic aromatic substitution reaction catalyzed by monomeric and dimeric forms of group 13 metal halides has been performed. Optimized geometries of π, σ-complexes and corresponding transition states have been obtained at second-order Møller-Plesset/ LANL2DZ(d)+ level of theory. It is found that operation of the dimeric pathway is more favorable both thermodynamically and kinetically. Thus, it is expected that catalytical activity of the metal halide will be greatly increased if the stoichiometric ratio 2:1 is employed. Obtained results are in qualitative agreement with available experimental data.

Original languageEnglish
Pages (from-to)256-260
Number of pages5
JournalInternational Journal of Quantum Chemistry
Volume104
Issue number2 SPEC. ISS.
DOIs
Publication statusPublished - 5 Aug 2005

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Scopus subject areas

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

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