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On Szeged‐type indices of titanium oxide TiO 2 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.26669
Subject(s) - quantitative structure–activity relationship , titanium , vertex (graph theory) , oxide , titanium oxide , chemistry , materials science , graph , mathematics , stereochemistry , organic chemistry , combinatorics
Abstract The relations and correlation between the physicochemical characteristics of a chemical compounds and the molecular structure connectivity of the same compound are used in quantitative structure activity and property relationship studies (QSAR/QSPR) by using the appropriate graph‐theoretical techniques. Szeged index has been extensively studied for modeling physicochemical properties of organic compounds acting as drugs or possess pharmacological activity. In this paper, we consider the two‐dimensional lattices of titanium oxide nanotubes TiO 2 . We compute several Szeged‐type indices such as vertex Szeged, edge Szeged, edge‐vertex Szeged, total Szeged, Padmaker–Ivan, revised Szeged and revised‐edge Szeged indices of these graphs. We define new types of cuts that are different from orthogonal cuts and can be used to obtain Szeged‐type results of titania nanotubes.