Detailed Atlas of Kekulé Structures of the Buckminsterfullerene

Chapter
Part of the Carbon Materials: Chemistry and Physics book series (CMCP, volume 4)

Abstract

Buckminsterfullerene has 12500 Kekulé structures grouped in 158 isomorphic classes. In this paper we reproduce the results of paper (Vukičević et al. Croatica Chemica Acta 78: 223, 2005) with some extensions. Namely, for each Kekulé structure we provide: number of structures isomorphic to it, the average number of π-electrons that belong to hexagon, the average number of π-electrons that belong to pentagon, the number of conjugated cycles of lengths 6, 10 and 14, the number of all conjugated cycles, degree of freedom, maximum number of independent conjugate cycles and maximum number of independent conjugated hexagons.

Keywords

Double Bond Additional Parameter Resonance Energy Isomorphic Classis Single Bond 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

Acknowledgment

The partial support of Croatian Ministry of Science, Education and Sport (grants no. 177-0000000-0884 and 037-0000000-2779) is gratefully acknowledged.

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Copyright information

© Springer Netherlands 2011

Authors and Affiliations

  1. 1.Department of MathematicsUniversity of SplitSplitCroatia
  2. 2.National Institute of ChemistryLjubljanaSlovenia

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