Convexity Deficit of Benzenoids

Author:

Bašić Nino1ORCID,Fowler Patrick W.2,Zemljič Sara Sabrina1ORCID,Stadler Peter F.3ORCID,Retzlaff Nancy3ORCID,Pisanski Tomaž1,Gatter Thomas3ORCID,Fallmann Jörg3ORCID,Berkemer Sarah J.3ORCID

Affiliation:

1. FAMNIT, University of Primorska, Koper, Slovenia

2. Department of Chemistry, University of Sheffield, Sheffield S3 7HF, UK

3. Bioinformatics Group, Department for Computer Science, and Interdisciplinary Center for Bioinformatics, Leipzig University, Germany

Abstract

In 2012, a family of benzenoids was introduced by Cruz, Gutman, and Rada, which they called convex benzenoids. In this paper we introduce the convexity deficit, a new topological index intended for benzenoids and, more generally, fusenes. This index measures by how much a given fusene departs from convexity. It is defined in terms of the boundary-edges code. In particular, convex benzenoids are exactly the benzenoids having convexity deficit equal to 0. Quasi-convex benzenoids form the family of non-convex benzenoids that are closest to convex, i.e., they have convexity deficit equal to 1. Finally, we investigate convexity deficit of several important families of benzenoids.

Publisher

Croatian Chemical Society

Subject

General Chemistry

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