Insertion of methylidyne into the C–H bond of ethylene

Insertion reaction of CH into a C–H bond of ethylene has been studied by means of ab initio calculations. The reaction path has been calculated at the CAS(5, 5)/6-31G(d, p) level, and the energy barrier becomes lower in the more sophisticated CAS calculations and disappears in the MP2 calculations. Our results indicate that, as an addition reaction, insertion is also energetically feasible, which is in agreement with experiment and in contrast to a conclusion implied in a previous theoretical study where a substantial energy barrier was predicted for the insertion.