The two-dimensional potential energy surface of the singlet methylene addition to ethylene has been calculated by means of the MINDO/3 method. The endo asynchronous approach has been found to be the most favourable, its barrier being only 4 kcal/mole high. For the exo approach a stationary point has also been found, but it does not correspond to a transition state; the reaction path going through it seems to lead up to the insertion reaction. © 1984.
|Journal||Journal of Molecular Structure: THEOCHEM|
|Publication status||Published - 1 Jan 1984|