An Alternative Platform for the Assessment of Hückel and Möbius Transition States in Concerted Reactions

Abstract

A novel approach to the evaluation of Hückel and Möbius transition states is described. It employs incipient π-bond orders, opi,k and *pi,k. A complete analytical scheme is developed for monocyclic p-orbital arrays in both Hückel and Möbius transition states for both thermal and photochemical reactions. Assessment of monocyclic transition states does not require the calculation of explicit incipient π-bond orders. Transition states featuring polycyclic p-orbital arrays may be assessed by means of calculated opi,k and *pi,k values. A more detailed presentation is available in the Accessory Publication.