Topological Relationship Between Wiener, Padmaker‐Ivan, and Szeged Indices and Energy and Electric Moments in Armchair Polyhex Nanotubes with the Same Circumference and Varying Lengths

Abstract

Carbon nanotubes are carbon nanostructure compounds that have been synthesized and identified in an attractive array of structures and forms. Graph theory is a branch of mathematics related to topology and combinatorial problems. Chemical graph theory has been extensively applied to predicting the physical properties of small molecules through quantitative structure‐property relationships (QSPRs). A large number of topographical indices (TIs) have been reported, and strong correlations have been demonstrated between many physical properties and one or more topological indices. In this study, relationships are presented between topological indices such as the Wiener, Padmakar‐Ivan and Szeged indices, and the electric moments and energies (kJmol−1) of some armchair polyhex carbon nanotubes TUVC6[2p,q] with a fixed circumference [2p] and various lengths [q]. The results are performed by Becke's 3‐parameter formulation with the Lee‐Yang‐Parr functional (B3LYP) method on the 3‐21G basis set.