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- Title
The Wiener Polarity Index of Benzenoid Systems and Nanotubes.
- Authors
Tratnik, Niko
- 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.
- Subjects
POLYCYCLIC aromatic hydrocarbons; NANOTUBES; MOLECULAR graphs; DRUG design; POLARITY (Chemistry)
- Publication
Croatica Chemica Acta, 2018, Vol 91, Issue 3, p309
- ISSN
0011-1643
- Publication type
Article
- DOI
10.5562/cca3291