The Wiener Polarity Index of Benzenoid Systems and Nanotubes

Croatica Chemica Acta

Tratnik, Niko^1¹ 

[1] University of Maribor, Faculty of Natural Sciences and Mathematics, Koroška cesta 160, 2000 Maribor, Slovenia^1

关键词: Wiener polarity index;    benzenoid system;    zig-zag nanotube;    armchair nanotube;    cut method;   

DOI  :  10.5562/cca3291

学科分类：化学（综合）

来源: Croatica Chemica Acta

【 摘 要 】

In this paper, we consider a molecular descriptor called the Wiener polarity index, which is defined as the number of unordered pairs of vertices at distance three in a graph. Molecular descriptors play a fundamental role in chemistry, materials engineering, and in drug design since they can be correlated with a large number of physico-chemical properties of molecules. As the main result, we develop a method for computing the Wiener polarity index for two basic and most commonly studied families of molecular graphs, benzenoid systems and carbon nanotubes. The obtained method is then used to find a closed formula for the Wiener polarity index of any benzenoid system. Moreover, we also compute this index for zig-zag and armchair nanotubes. This work is licensed under a Creative Commons Attribution 4.0 International License .

【 授权许可】

CC BY