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Randić M, Balaban AT. Partitioning of pi-electrons in rings for Clar structures of benzenoid hydrocarbons. J Chem Inf Model. 2006;46(1):57-64doi: 10.1021/ci050196s.
Randić, M., & Balaban, A. T. (2006). Partitioning of pi-electrons in rings for Clar structures of benzenoid hydrocarbons. Journal of chemical information and modeling, 46(1), 57-64. https://doi.org/10.1021/ci050196s
Randić, Milan, and Balaban, Alexandru T. "Partitioning of pi-electrons in rings for Clar structures of benzenoid hydrocarbons." Journal of chemical information and modeling vol. 46,1 (2006): 57-64. doi: https://doi.org/10.1021/ci050196s
Randić M, Balaban AT. Partitioning of pi-electrons in rings for Clar structures of benzenoid hydrocarbons. J Chem Inf Model. 2006 Jan-Feb;46(1):57-64. doi: 10.1021/ci050196s. PMID: 16426040.
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J Chem Inf Model. 2006 Jan-Feb;46(1):57-64. doi: 10.1021/ci050196s.

Partitioning of pi-electrons in rings for Clar structures of benzenoid hydrocarbons.

Journal of chemical information and modeling

Milan Randić, Alexandru T Balaban

Affiliations

  1. National Institute of Chemistry, Ljubljana, Slovenia, and Texas A&M University Galveston, 77551, USA.

PMID: 16426040 DOI: 10.1021/ci050196s

Abstract

Resonance structures of polycyclic aromatic hydrocarbons can be associated with numerical formulas by assigning pi-electrons of C=C double bonds to individual benzenoid rings. Each C=C double bond in a resonance structure assigns two pi-electrons to a ring in a fused-benzenoid system if it is not shared by adjacent rings and one pi-electron when it is common to two rings, obtaining thus a "local" characterization of rings in polycyclic conjugated hydrocarbons. In the present contribution we extend this approach to the aromatic pi-sextet model of Clar, which offers an alternative description of benzenoid hydrocarbons. In this model local characteristics of individual benzenoid rings are based on partitioning of pi-electrons but only for those resonance structures (fewer in number) that contribute to Clar's formula of benzenoid hydrocarbons.

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