Sum of characteristic polynomial coefficients of cycloparaphenylene graphs as topological index

Abstract

ABSTRACT Algorithm for obtaining characteristic polynomial (CP) coefficients of an alternant edge-weighted cycle is used to arrive at the algorithm for that of the cycloparaphenylene (CPP) graphs in matrix product form. The algorithm gives a recursive relation in expressing the sum of the CP coefficients of a CPP in terms of that of its two immediately preceding analogues which ultimately ends up with the use of transfer matrix in an analytical form. The sum of CP coefficients, being combinatorial in nature, is found to be used as a topological index showing much similarity with Hosoya index (sum all matching polynomial coefficients), cardinality and number of Kekulé valence structures of CPP graphs compared to the Wiener index which is the distance sum of all pairs of vertices in the graph. The sum of CP coefficients has been found to model the physical properties like strain energy and diameter of CPPs that are verified by the respective excellent correlations.