Modeling the Physicochemical Characteristics of Benzene Compounds Through the Application of Zagreb Omicron Indices

Abstract

Quantitative structure–property relationship (QSPR) studies commonly utilize topological indices to describe the chemical and physical characteristics of molecular structures. This study primarily focuses on the omicron degree of vertices and the corresponding Zagreb omicron indices for connected graphs, representing a notable contribution to the field of chemical graph theory. It has been demonstrated that the Zagreb omicron indices exhibit correlations greater than 0.995 with various physicochemical properties of benzene derivatives, including π-electron energy, molecular weight, polarization, and relative formula mass. The findings reveal that the first Zagreb omicron index correlates with degree-based topological indices of benzene derivatives with coefficients exceeding 0.96. Additionally, structural sensitivity and abruptness analyses of the proposed indices were conducted and compared with those of other established topological indices. The overall results provide compelling evidence that Zagreb omicron indices serve as valuable tools in QSPR research applications.