Abstract
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.
Original language | English |
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Pages (from-to) | 17-24 |
Journal | Journal of Molecular Structure: THEOCHEM |
Volume | 164 |
Issue number | 1-2 |
DOIs | |
Publication status | Published - 1 Jan 1988 |