The Wiener polarity index of benzenoid systems and nanotubes

TL;DR

This paper develops a method to compute the Wiener polarity index, a molecular descriptor, for benzenoid systems and nanotubes, providing closed formulas and specific calculations for common nanotube types.

Contribution

It introduces a novel method for calculating the Wiener polarity index for key molecular graph families, including benzenoid systems and nanotubes.

Findings

Closed formula for benzenoid systems' Wiener polarity index

Computed index for zig-zag and armchair nanotubes

Method enhances molecular property analysis

Abstract

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.