Revisiting a classic carbocation – DFT, coupled-cluster, and ab initio molecular dynamics computations on barbaralyl cation formation and rearrangements

Abstract

Computations were used to model the rearrangement of the barbaralyl cation, a structure that demonstrates nonclassical bridging, homoconjugation, fluxionality, non-statistical dynamic effects, post-transition state bifurcations, and tunneling!