Two physicochemical properties of benzenoid chains: solvent accessible molecular volume and molar refraction

Abstract

Predicting physicochemical properties of molecules is one of the fundamental tasks in chemical physics. Many predictive methods have been developed for correlating the molecular structures with their physicochemical properties. One of the simplest such methods involves topological indices. Edge connectivity index (or equivalently, reformulated Randić index), which is denoted as ε, seems to be a good topological index for predicting the solvent accessible molecular volume and molar refraction of polycyclic aromatic hydrocarbons. In this paper, a closed-form formula for calculating the reformulated Randić index ε of benzenoid hydrocarbon chains (or simply, benzenoid chains, which represent a type of polycyclic aromatic hydrocarbons) is derived. Benzenoid chains with maximum (and minimum) ε value are also determined from the collection of all benzenoid chains having fixed number of hexagonal rings. Moreover, an attempt is made to generalize the obtained results for reformulated bond incident degree indices.