Spin-coupled descriptions of organic reactivity

摘要

We survey the highly visual models of correlated electronic structure provided by spin-coupled (SC) theory for the bond-breaking and bond-formation processes along the minimum energy paths in chemical reactions. Given that SC theory uses the most general wave function based on a single orbital product, it arguably represents the highest level of theory at which one can obtain directly such orbital models. The results provide highly visual insights into the electronic rearrange_ments occurring in a wide range of organic chemical reactions.