Original scientific paper

https://doi.org/10.5562/cca4051

Szeged Indices of Bicyclic Graphs with Applications as Molecular Descriptor

Azam Babai ; Department of Mathematics, University of Qom, Qom, Iran
Sourav Mondal ; Department of Mathematics, Sungkyunkwan University, Suwon 16419, Republic of Korea
Kinkar Chandra Das orcid.org/0000-0003-2576-160X ; Department of Mathematics, Sungkyunkwan University, Suwon 16419, Republic of Korea

Supplements: cca4051_supplement.pdf

Abstract

Molecular descriptors are mathematical representations of molecular properties, generated through numerous algorithms. These numerical values are used to quantitatively represent the physical and chemical attributes of molecules. In the field of chemical graph theory, two indices, namely the revised Szeged index and the revised edge-Szeged index, were introduced to characterize molecular properties. The Szeged index of a simple connected graph Γ is computed by summing the products of and for all edges in Γ, where denotes the number of vertices in Γ that are closer to vertex u than to vertex v, and is defined similarly. In this paper, the role of different variants of Szeged indices in modeling different physical properties of alkanes and benzenoid hydrocarbon is investigated. Their isomer discrimination ability is also examined. In addition, we obtain lower and upper bounds on revised Szeged index, revised edge-Szeged index and the difference between vertex-edge Szeged index and edge-vertex Szeged index of bicyclic graphs.
AMS Classification: 05C07, 05C09, 05C35

Keywords

Molecular graph; Structure-property modelling; Szeged index; Edge-vertex Szeged index; Vertex-edge Szeged index; Revised Szeged index

Hrčak ID:

317727

URI

https://hrcak.srce.hr/317727

Publication date:

13.1.2024.

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