Three key stages were studied in the theoretical study of radical addition reactions to alkenes. The first stage assessed the many levels of ab initio molecular theory to determine what level of theory is required to obtain reliable results. A selected level of theory was applied to a variety of radical reactions in the second stage to determine the important factors in obtaining the reactivities for radical addition. The third stage involved the rationalization of the results using the Pross-Shaik curve-crossing model. The barrier from the curve-crossing model decreased with increasing exothermicity, decreased as the charge-transfer states are lowered in energy and decreased with decreasing single-triplet gap in the alkene.
|Number of pages||1|
|Journal||American Chemical Society, Polymer Preprints, Division of Polymer Chemistry|
|State||Published - 1 Apr 1997|
|Event||Proceedings of the 1997 ACS San Francisco Meeting - San Francisco, CA, USA|
Duration: 13 Apr 1997 → 17 Apr 1997