Novel Degree-Based Topological Descriptors of Carbon Nanotubes

Abstract

The most significant tool of mathematical chemistry is the numerical descriptor called topological index. Topological indices are extensively used in modelling of chemical compounds to analyse the studies on quantitative structure activity/property/toxicity relationships and combinatorial library virtual screening. In this work, an attempt is made in defining three novel descriptors, namely, neighborhood geometric-harmonic, harmonic-geometric, and neighborhood harmonic-geometric indices. Also, the aforementioned three indices along with the geometric-harmonic index are tested for physicochemical properties of octane isomers using linear regression models and computed for some carbon nanotubes.