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Theoretical study on reactions mechanisms of CH3Cl with ClO– and ClHeO–: a prediction of inert-atom effect

To understand the effects of inert atom on mechanical properties, the potential energy surfaces (PESs) for the reaction of CH3Cl with the identified ClHeO anion, together with reaction of CH3Cl + ClO, have been computed at the BHandHLYP/aug-cc-pVDZ level of density functional theory. As a result, three kinds of chemical reactions, bimolecular nucleophilic substitution (SN2), C-H bond insertion, and hydrogen abstraction (HAT), likely take place along the PESs. The ClHeO reaction has firstly happened through two types of mechanisms, SN2 path and C-H bond insertion, differing from the ClO reaction that only initiated by a typical SN2 fashion. Unlike the ClHeO reaction, the SN2 pathway in the ClO reaction is quite facile without barriers when presence of the excess reactants. Moreover, for the ClO reaction two competitive substitution steps considered, SN2-induced substitution (secondary SN2) and HAT path, would occur with a negligible barrier before the initial SN2 product complex separates, while for the ClHeO reaction the minimum-energy pathway proceeds as an analogous HAT path resulted from a transformation within the C-H bond-insertion product ion-dipole complex.