New Formulas for Topological Indices of [n] Circulenes Based on the size of their central polygon

Abstract

Circulenes are unique cyclic compounds formed by alternating polygonal bonds. Circulenes structures are of interest to many researchers in computational and theoretical chemistry due to their distinct topological and geometric properties. These structures are used in various fields including materials, nanochemistry, and pharmaceuticals. In this paper, new formulas for calculating some distance-based topological indices via SMP-polynomials for [n]circulenes are presented. These formulas are designed in such a way that calculating the indices does not require edge partitioning and can be easily computed by knowing the size of the central polygon in the circulene structure. The obtained results are displayed numerically and graphically, and graphical comparisons between different topological indices are made. Finally, the correlation between these indices and some physicochemical properties of [n]circulenes is investigated.