On Structure Sensitivity and Chemical Applicability of Some Novel Degree-Based Topological Indices

Abstract

Numerous quantitative graph invariant-based topological indices have been developed in the literature and employed for correlation analysis in chemical graph theory. Among them, the degree-based topological indices are the most investigated molecular descriptors and have proven their usability in this area. Here, we focus on testing the structural properties and prediction potential of some novel degree-based topological indices. At the outset, computer testing for the considered topological indices is performed to calibrate their structure sensitivity and abruptness. After that, the correlation among the topological indices is also executed. In addition, QSPR analysis is performed for the octane isomers molecular database to investigate the physical and chemical significance of the considered topological indices.