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

摘要

The problem of simply, conveiently anticipating Huckel-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. norgaraphs 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