Abstract

The meta-stability of the hexacoordinate CH62+ dication in the gas phase is confirmed by a detailed computational exploration of its potential energy surface, using a modified "Kick" heuristic methodology and by Born-Oppenheimer Molecular-Dynamics simulations to assess its kinetic persistence. The transition states for deprotonation, decomposition into CH3+ and H3+, hydrogen scrambling, and H-H rotation are found. In addition, a nearly perfect correlation between the protonation affinities and their coordination number is obtained.