On the Importance of Dimeric Forms of Al and Ga Trichlorides in the Electrophilic Aromatic Substitution Reactions:An Ab Initio Study

摘要

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_6H~+_7 (centre dot) M_2Cl~-_7 ion pairs is more favorable compared to C_6H~+_7 (centre dot) 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.