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Journal of Mathematical Chemistry

, Volume 37, Issue 4, pp 443–453 | Cite as

Partitioning of π -electrons in rings of polycyclic conjugated hydrocarbons: Part 6. Comparison with other methods for estimating the local aromaticity of rings in polycyclic benzenoids

  • Alexandru T. Balaban
  • Milan Randić
Article

Abstract

By adopting the convention that shared double bonds in polycyclic conjugated hydrocarbons contribute with one π-electron and unshared ones with two π-electrons, a partition of π-electrons in each ring (π-electron content, EC) can be obtained by averaging over all Kekulé structures, which are assumed to have equal weights. This affords a simple measure of local aromaticity that is comparable with other such local aromaticity indices in polycyclic benzenoids.

Keywords

local aromaticity Clar structures Kekulé structures polycyclic hydrocarbons 

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Copyright information

© Springer Science+Business Media, Inc. 2005

Authors and Affiliations

  1. 1.Texas A & M University at Galveston, MARSGalvestonUSA
  2. 2.Milan RandićAmesUSA

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