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On the importance of dimeric forms of Al and Ga trichlorides in the electrophilic aromatic substitution reactions: An ab initio study
Author(s) -
Volkov Alexey N.,
Timoshkin Alexey Y.,
Suvorov Andrew V.
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20182
Subject(s) - chemistry , electrophile , ab initio , halide , computational chemistry , electrophilic substitution , electrophilic addition , electrophilic aromatic substitution , substitution reaction , ab initio quantum chemistry methods , metal , monomer , medicinal chemistry , stereochemistry , molecule , organic chemistry , catalysis , polymer
Abstract 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 C 6 H + 7· M 2 Cl − 7ion pairs is more favorable compared to C 6 H + 7· MCl − 4 , for both Al and Ga, which suggests that dimeric forms of the metal halides should play a significant role in the electrophilic aromatic substitution reactions. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004