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.
journal_name
J Chem Inf Modeljournal_title
Journal of chemical information and modelingauthors
Randić M,Balaban ATdoi
10.1021/ci050196skeywords:
subject
Has Abstractpub_date
2006-01-01 00:00:00pages
57-64issue
1eissn
1549-9596issn
1549-960Xjournal_volume
46pub_type
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