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

Johanna Langner; Henryk A. Witek

doi:10.1007/s10910-018-0860-2

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

Johanna Langner, Henryk A. Witek^*

^*Corresponding author for this work

Department of Applied Chemistry

Research output: Contribution to journal › Article › peer-review

14 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 language	English
Pages (from-to)	1393-1406
Number of pages	14
Journal	Journal of Mathematical Chemistry
Volume	56
Issue number	5
DOIs	https://doi.org/10.1007/s10910-018-0860-2
State	Published - 1 May 2018

Keywords

Benzenoid
Clar structure
Interface
Kekulé structure
Single zigzag chain

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10.1007/s10910-018-0860-2

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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.",

keywords = "Benzenoid, Clar structure, Interface, Kekul{\'e} structure, Single zigzag chain",

author = "Johanna Langner and Witek, {Henryk A.}",

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AU - Witek, Henryk A.

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N2 - 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.

AB - 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.

KW - Benzenoid

KW - Clar structure

KW - Interface

KW - Kekulé structure

KW - Single zigzag chain

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SP - 1393

EP - 1406

JO - Journal of Mathematical Chemistry

JF - Journal of Mathematical Chemistry

IS - 5

ER -

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

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