Role of dimeric and monomeric aluminum chlorides as catalysts is aromatic electrophilic substitution

Aromatic electrophilic substitution reactions were simulated by ab initio calculations of the intermediate complexes and transition states involving the dimeric and monomeric forms of aluminum chloride. With the monomeric form, breaking of the catalytic cycle should be expected due to formation of a stable intermediate complex. With the dimeric form, no such complex was revealed, implying a key role this form plays in the catalysis.Translated from Zhurnal Obshchei Khimii, Vol. 74, No. 9, 2004, pp. 1498–1503.Original Russian Text Copyright © 2004 by Volkov, Timoshkin, Suvorov.This revised version was published online in April 2005 with a corrected cover date.