On Szeged‐type indices of titanium oxide TiO2 nanotubes

• Published in: International journal of quantum chemistry 2021-08, Vol.121 (15), p.n/a
• Main Authors: Imran, Muhammad, Malik, Mehar Ali, Javed, Ramsha
• Format: Article
• Language: English
• Subjects: Chemical compounds; Chemistry; Lattices; Molecular structure; Nanotubes; Organic compounds; Physical chemistry; Quantum physics; Szeged‐type indices; titania nanotubes; Titanium dioxide; Titanium oxides; topological indices
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.26669

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. Some topological indices of titanium oxide nanotubes that are obtained by the information of distances between atoms. These indices have vast applications in predicting physicochemical properties of these molecular compounds. The indices considered in this paper partition, for every edge, the molecular graph into two parts where all atoms in one part are closer to the corresponding end‐vertex of the fixed edge. This partition is used to obtain a number that is well correlated with certain chemical properties of molecules.