Anticipating Molecular Polarity. III.A Graph-Theoretical Approach to Semiempirical pi-Polarizations of Non-Alternant Monocycles and Bicycles
Mathias Ugelstad Frederiksen, Richard Francis Langler, Mark Andrew Staples and Sachin Dev Verma
Australian Journal of Chemistry
53(6) 481 - 486
Published: 2000
Abstract
A straightforward graph-theoretical approach to anticipating PM3 semiempirical molecular orbital π-polarizations for non-alternant monocycles and bicycles is described. This approach allows one to see the relationship between hydrocarbon structural relatives and their calculated polarities.Keywords: Chemical graph theory; non-alternant hydrocarbon polarity; norgraphs; sipoles; PM3 calculations.
https://doi.org/10.1071/CH99122
© CSIRO 2000
