Theoretical investigation on the reaction of ionized water with ethylene

The mechanism for the reaction of H2O+ with C2H4 has been investigated theoretically at the UCCSD(T)/6-31++G(d,p)//UB3LYP/6-31++G(d,p) level. Two major products (A) H2O+C2H4+ and (B) HO+C2H5+ are shown to be formed through the parallel reactions of charge-transfer and proton-transfer via the respective intermediates of (a) H2O·C2H4+ and (b) HO·HC2H4+. The dissociation of intermediate (c) HOC2H5+ resulting from the 1,3-H-shift of (a), may lead to the minor product (C) HOCH2++CH3. The calculated results agree well with the available experimental data and may be helpful for understanding the chemical behavior of analogous radical cations containing H–O bond.