Gas-phase proton transfer from dications: Coulombic repulsion between reaction products in C 60H 2+ + B (B = C 3H 3N, HCN and CO)

Abstract

B3LYP/6-311+G **//B3LYP/6-31G * calculations are carried out on C 60 z+ species ( z = 0–3), C 60H +, C 60H 2+ and on the potential energy surfaces for proton transfer from C 60H 2+ to CH 2CHCN, HCN and CO. Reasonable agreement is obtained with experiment for the C 60 species, although the second and third ionization potentials are too low. The calculated potential energy surfaces account for observed reactivity. Analysis of the charge distribution in the TS for proton transfer to HCN helps explain the origin of the Coulombic barrier.