Towards the solution of an extremal problem concerning the Wiener polarity index of alkanes

DOI10.1016/J.CHAOS.2020.110633zbMATH Open1498.92336arXiv2007.12930OpenAlexW3043885604MaRDI QIDQ2131620

Sadia Noureen, A. A. Bhatti, Akbar Ali

Publication date: 26 April 2022

Published in: Chaos, Solitons and Fractals (Search for Journal in Brave)

Abstract: The Wiener polarity index $W_p$, one of the most studied molecular structure descriptors, was devised by the chemist Harold Wiener for predicting the boiling points of alkanes. The index $W_p$ for chemical trees (chemical graphs representing alkanes) is defined as the number of unordered pairs of vertices at distance 3. A vertex of a chemical tree with the degree at least 3 is called a branching vertex. A segment of a chemical tree $T$ is a path-subtree $S$ whose terminal vertices have degrees different from 2 in $T$ and every internal vertex (if exists) of $S$ has degree 2 in $T$. In this paper, the best possible sharp upper and lower bounds on the Wiener polarity index $W_p$ are derived for the chemical trees of order $n$ with a given number of branching vertices or segments, and the corresponding extremal chemical trees are characterized. As a consequence of the derived results, an open problem concerning the maximal $W_p$ value of chemical trees with a fixed number of segments or branching vertices is solved.

Full work available at URL: https://arxiv.org/abs/2007.12930

zbMATH Keywords

topological indexWiener polarity indexchemical treechemical graph theoryreduced second Zagreb index

Mathematics Subject Classification ID

Graphical indices (Wiener index, Zagreb index, Randi? index, etc.) (05C09) Distance in graphs (05C12) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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Cited In (2)

• Wiener polarity index of fullerenes and hexagonal systems
• A note on the minimum Wiener polarity index of trees with a given number of vertices and segments or branching vertices

Uses Software

• OEIS

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