Chemical Physics Letters, Vol.688, 51-58, 2017
Computing distance-based topological descriptors of complex chemical networks: New theoretical techniques
Structure-based topological descriptors/indices of complex chemical networks enable prediction of physico-chemical properties and the bioactivities of these compounds through QSAR/QSPR methods. In this paper, we have developed a rigorous computational and theoretical technique to compute various distance-based topological indices of complex chemical networks. A fullerene is called the IPR (Isolated-Pentagon-Rule) fullerene, if every pentagon in it is surrounded by hexagons only. To ensure the applicability of our technique, we compute certain distance-based indices of an infinite family of IPR fullerenes. Our results show that the proposed technique is more diverse and bears less algorithmic and combinatorial complexity. (C) 2017 Elsevier B.V. All rights reserved.
Keywords:Combinatorial algorithms;Distance-based topological descriptors;Chemical networks;IPR fullerenes;QSAR of fullerenes