Modeling the Physico-Chemical Characteristics of Benzenes through the Application of Zagreb Rho Indices.

Abstract

The exploration of Quantitative Structure-Property Relationship (QSPR) frameworks utilizes topological indices to clarify the chemical and physical attributes of molecular entities. In the current investigation, we initially identified the rho degree of a vertex in conjunction with the Zagreb rho indices associated with connected graphs, marking a notable progression within the field of (chemical) graph theory. We demonstrate that there are correlations exceeding 0.94 between the Zagreb rho indices and the physicochemical properties of benzenes, which encompass boiling point, pi-electron energy, molecular weight, polarization, molecular volume, and relative formula mass. Our results reveal that the correlation coefficients between the Zagreb rho indices and the established degree-based topological indices of benzenes exceed 0.93. Additionally, we performed structural sensitivity and abruptness analyses of these novel indices and compared them with alternative topological indices. The results and analyses provide evidence that Zagreb rho indices are pertinent to QSPR research initiatives.