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Modelization of Reaction Mechanism of Chlorination of Aniline: A DFT (Density Functional Theory) Study

Ibrahim Mbouombouo Ndassa, Fran�?§ois Volatron and Bernard Silvi

The reaction mechanism of electrophilic substitution by chlorine on the benzene derivative (aniline) catalyzed by aluminium chloride has been studied theoretically by DFT (Density Functional Theory) calculations by taking CCSD(T) as reference method. The results obtained in the gas phase are consistent with the traditional description of this reaction: the orientation of the chlorination of aniline depends on the stability of a reaction intermediate (Wheland said). Taking out of consideration the reactants and products, four stationary points have been found in the potential surface energy of the reaction