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Balaban AT, Schmalz TG. Strain-free sextet-resonant benzenoids and their antisextet dualists. J Chem Inf Model. 2006;46(4):1563-79doi: 10.1021/ci060007l.
Balaban, A. T., & Schmalz, T. G. (2006). Strain-free sextet-resonant benzenoids and their antisextet dualists. Journal of chemical information and modeling, 46(4), 1563-79. https://doi.org/10.1021/ci060007l
Balaban, Alexandru T, and Schmalz, Thomas G. "Strain-free sextet-resonant benzenoids and their antisextet dualists." Journal of chemical information and modeling vol. 46,4 (2006): 1563-79. doi: https://doi.org/10.1021/ci060007l
Balaban AT, Schmalz TG. Strain-free sextet-resonant benzenoids and their antisextet dualists. J Chem Inf Model. 2006 Jul-Aug;46(4):1563-79. doi: 10.1021/ci060007l. PMID: 16859288.
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J Chem Inf Model. 2006 Jul-Aug;46(4):1563-79. doi: 10.1021/ci060007l.

Strain-free sextet-resonant benzenoids and their antisextet dualists.

Journal of chemical information and modeling

Alexandru T Balaban, Thomas G Schmalz

Affiliations

  1. Texas A&M University at Galveston, 5007 Avenue U, Galveston, Texas 77551, USA. [email protected]

PMID: 16859288 DOI: 10.1021/ci060007l

Abstract

By introducing antisextet dualists of sextet-resonant benzenoids that have only "full" and "empty" rings as defined by Clar, it was possible to devise a simple algorithm for an exhaustive enumeration of such sextet-resonant benzenoids (SRBs). Several relationships between invariants of such SRBs are described. All possible SRBs with up to 10 sextet rings are enumerated. A unique coding of SRBs is presented, based on the peripheral "sextet-polyphenyl-necklace" formed by the benzenoid rings circumscribing the SRB.

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