Theoretical study on the reaction mechanism of BH2 + and ethylene in gas-phase

The potential energy surface (PES) for the reaction of the borohydride cation BH2 + and ethylene (C2H4) in the gas-phase has been investigated at the B3LYP/6-311G(d, p) and single-point CCSD(T)/6-311G(2df, p) levels. Based on the calculated PES, the stabilities of various BC2H6 + isomers are determined and the mechanism of the formation of the association product BC2H6 + and the dissociation product BC2H4 ++H2 in this reaction are also discussed. This study provides the first theoretical results on the reaction mechanism of the electron-deficient borohydride cations with alkenes.