Origins of non-perfect synchronization in the lowest energy path of the identity proton transfer reaction of allyl anion + propene: A VBSCF study

Direct computational evidence is presented that the lag in delocalization at the transition state in proton transfers from carbon acids yielding delocalized anions provides the lowest energy path. It does not, contrary to a common assumption, deprive the transition structure of all resonance stabilization that could otherwise lower the barrier.