On Szeged-type indices of titanium oxide TiO2 nanotubes

Muhammad Imran, Mehar Ali Malik, Ramsha Javed

Research output: Contribution to journalArticlepeer-review

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 TiO2. 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.

Original languageEnglish
Article numbere26669
JournalInternational Journal of Quantum Chemistry
Volume121
Issue number15
DOIs
Publication statusPublished - Aug 5 2021

Keywords

  • Szeged-type indices
  • titania nanotubes
  • topological indices

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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