Retrieval and analysis of transition states in electrophilic substitution reactions of the carborane(12) series

The transition states of the reaction of electrophilic substitution in a series of ortho -, meta -, and para -carboranes were found by calculations in the B3PW91/6-31G(d,p) and B3LYP/6-31G(d,p) approximations. The key role of catalyst was demonstrated in the reactions of halogenation and alkylation. The reaction selectivity of electrophilic alkylation by CH 3 Br in the presence of AlCl 3 should be lower than that of the chlorination reaction.