Anticipating Molecular Polarity. IV. A Semiempirical Study of p-Polarizations in Non-Alternant Hydrocarbon Radicals with Graph-Theoretical and Perturbational Analyses
Richard Francis Langler and
Richard Francis Langler
Australian Journal of Chemistry
54(4) 267 - 276
Published: 2001
Abstract
A new graph-theoretical approach to predicting topologically induced polarities in non-alternant monocyclic radicals is presented. Bisnorgraphs are defined and exploited for this purpose. PM3 (parameterization method 3) enthalpies of reaction for the formation of non-alternant monocyclic radicals appear to be sensitive to the extent of topological framework polarization in these radicals.Manuscript received: 13 December 2000.
Final version: 16 July 2001.
https://doi.org/10.1071/CH00160
© CSIRO 2001
