Anticipating molecular polarity 1: a back-of-the-envelope approach to topologically induced polarity in non-alternant monocycles

Abstract

Perturbation theory is applied to fully π-bonded non-alternant monocycles at the Hückel level. An effective "back-of-the-envelope" approach is developed that permits one to anticipate Hückel charge patterns for these monocycles. Very little modification is required to alter the basic approach so that it will permit rapid anticipation of AM1 -calculated charge patterns for such compounds. Keywords: hydrocarbon polarity, perturbation theory.