Modelling Physico-Chemical Properties of Benzenes Via Zagreb Tau Indices

Year 2025, Volume: 21 Issue: 4, 51 - 61, 29.12.2025

Kerem Yamaç

https://doi.org/10.18466/cbayarfbe.1620050

Abstract

Quantitative structure-property relationship (QSPR) studies use topological indices to explain the chemical and physical properties of molecular entities. In this study, we primarily determined the tau degree of a vertex along with the Zagreb tau indices for connected graphs, which represents a significant advancement in the field of (chemical) graph theory. It has been shown that there are correlations exceeding 0.95 between Zagreb tau indices and the physicochemical properties of benzenes, including boiling point, pi-electron energy, molecular weight, polarization, molecular volume, and relative formula mass. The findings show that the correlation coefficients between Zagreb tau indices and the degree-based topological indices of benzenes exceed 0.92. Additionally, structural sensitivity and abrupt change analyses were conducted on these new indices, and they were compared with other topological indices. The results and analyses confirm that the Zagreb tau indices are applicable in QSPR research efforts.

Keywords

QSPR studies , Benzenes , Topological indices , Tau degree , Zagreb tau indices

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