Enhanced hyperconjugation and facile 1,2-halogen shifts in metal cation complexes of 2-halogenoalkyl radicals: an Ab initio study
Abstract
UMP4/6-31G*//6-31G* calculations suggest that complexation of Li+ to either the β-fluoro-or β-chloro-ethyl radicals results in a significant reduction in the 1,2-shift barrier, as found previously for the protonated radicals, and an overall stabilisation of the radicals by enhanced odd-electron hyperconjugation.