An ab initio theoretical study of the first addition step of several triplet carbenes to ethylene, has been carried out using the 3-21G basis set and introducing the correlation theory with the Møller-Plesset perturbation theory up to second order. The results obtained have allowed us to do a comparative study on the effect of introducing substituents into the carbene. The possibility of defining a philicity scale for triplet carbenes in a similar way to the one determined for singlet carbenes is discussed. © 1988.
|Journal||Journal of Molecular Structure: THEOCHEM|
|Publication status||Published - 1 Jan 1988|