Comparative study on structural sensitivity of eigenvalue–based molecular descriptors

Abstract

© 2021, The Author(s), under exclusive licence to Springer Nature Switzerland AG part of Springer Nature. Structural sensitivity is one of the most important and the least investigated property of the topological molecular descriptors. This paper reports results on the structural sensitivity of graph energy, Estrada index, and resolvent energy on several series of catacondensed and pericondensed isomeric benzenoid hydrocarbons. Recently, a novel method for assessing the structural sensitivity of topological molecular descriptors was put forward, which is applied here. This algorithm consists of several different steps and it is based on Tanimoto index and Morgan circular fingerprints. It was found that graph energy, Estrada index, and resolvent energy exert similar structural sensitivity on catacondensed isomers. The graph energy showed the best performance on pericondensed molecules. Additionally, the sensitivities of these descriptors were tested on the catacondensed isomers with the increasing number of bays, coves, and fjords. It was revealed that these descriptors gradually change with the increasing number of these structural features. The Estrada index and resolvent energy perform similarly and in some cases with the same structural sensitivity. This may be attributed to the high correlation between them. The graph energy showed superiority over the Estrada index and resolvent energy on pericondensed isomers.