Spin-coupled descriptions of organic reactivity

Abstract

Valence bond theory has undergone something of a resurgence in chemistry over the last few decades, with a key role being played by so-called modern valence bond approaches such as spin-coupled theory. Given that spin-coupled theory uses the most general wavefunction based on a single orbital product, it arguably represents the highest level of theory at which one can obtain such models directly, thereby combining useful accuracy with highly visual descriptions of correlated electronic structure. We survey recent applications of spin-coupled theory to the electronic rearrangements associated with the bondbreaking and bond-formation processes along the minimum energy paths in organic chemical reactions