Theoretical survey of the potential energy surface of Ni+Â +Â acetone reaction

The C2H6 and CO loss in the Ni+ + acetone reaction leading respectively to Ni+(CO) and Ni+(C2H6) occurs through five elementary steps: encounter complexation, C-C activation, methyl migration, C-C coupling, and nonreactive dissociation, in which the third step is rate-determining. The alternative Ni+(CH3)2 yields is also possible.