Anticipating Molecular Polarity. II. A Graph-Theoretical Approach to Hückel pi-Polarizations of Non-Alternant Monocycles and Bicycles

Abstract

The problem of simply, conveniently anticipating HÜckel-level polarization of non-alternant monocycles and bicycles has been solved with the aid of a new type of graph, i.e. the norgraph. Along with appropriate equations and newly devised sipoles, norgraphs provide an analytical procedure which can also be applied to planning structural modifications that will alter topologically induced polarity in a rational way. The accompanying paper outlines procedural changes necessary to anticipate PM3 calculated topological polarization of non-alternant monocycles and bicycles.