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Wiener polarity index and related molecular topological descriptors of titanium oxide nanotubes
Author(s) -
Imran Muhammad,
Malik Mehar Ali,
Javed Ramsha
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26627
Subject(s) - topological index , wiener index , polarity (international relations) , graph , lattice (music) , mathematics , combinatorics , chemistry , materials science , topology (electrical circuits) , computational chemistry , chemical physics , physics , biochemistry , cell , acoustics
The relations between the physico‐chemical properties of a chemical compounds its molecular structure properties are used in quantitative structure activity and property relationship studies by using graph‐theoretical techniques. The Wiener polarity index is the number of unordered pairs of vertices lying at distance 3 in a graph. This index is correlated to the cluster coefficient of chemical networks. The Wiener polarity index has been used to exhibit quantitative structure–property relationships in a series of acyclic and cycle‐containing hydrocarbons. In this paper, we consider three variants of the graph of titanium oxide TiO 2 , that is, two‐dimensional lattice, nanotubes and nanotorus. For all these graphs, we compute the number of pairs of vertices lying at distance one, two and three. Using this information, we compute the Wiener polarity index and leap Zagreb indices of these graphs.