Algorithm for generating generalized resonance structures of single zigzag chains based on interface theory

Johanna Langner, Henryk A. Witek*

*Corresponding author for this work

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

An alternative formulation of the theory of generalized resonance structures (Clar covers) of single zigzag chains N(n), based on the novel concept of interfaces, is presented. The global structure of every Clar cover can be conveniently expressed as a unique sequence of n interfaces. The complete set of Clar covers is then robustly constructed as the complete set of walks of length n+ 1 on the associated interface connectivity graph. The presented algorithm is readily generalizable to an arbitrary class of benzenoid structures.

Original languageEnglish
Pages (from-to)1393-1406
Number of pages14
JournalJournal of Mathematical Chemistry
Volume56
Issue number5
DOIs
StatePublished - 1 May 2018

Keywords

  • Benzenoid
  • Clar structure
  • Interface
  • Kekulé structure
  • Single zigzag chain

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