Radical addition to the vinyl C=C bond: Quantum chemistry model of the reaction


So, the main results of this investigation could be summed as follows:

  1. As a result of close theoretical study of the reaction path of radical addition to the C=C bond, a new computational scheme of reagents' activity is proposed for this class of reactions.
  2. The following form of dependencies is proposed for building nonlinear correlation schemes:
    where xi and xj are some parameters of reagents. This form seems to be in close relation with dependencies that give calculations by methods of perturbation theory.

A proposed recommendation arises:
Before trying some computational index of reactivity in correlations with experimental data, first check its relevance on computational reactivity (on activation energies of reactions calculated by the same method).