Relativistic distance based and bond additive topological descriptors of zeolite RHO materials

Abstract

Topological indices are graph invariants which provide quantitative information on molecular structures and thus they yield quantitative structure activity relationships (QSAR) and quantitative structure property relationships (QSPR) for the prediction of physico chemical properties of compounds. The zeolite RHO frameworks have received considerable attention as they are extremely useful in trapping heavy metal ions and thus in environmental remediation. These frameworks contain optimal cavities to trap toxic medial ions and recently for heavier halogen substitution. We have applied an efficient technique to obtain exact analytical expressions for the various relativistic topological descriptors of the zeolite RHO structures by graph-theoretical cut methods that reduce the complex structures with tunnels and cages into simpler graphs. Our incorporation of relativistic parameters would be especially useful for the characterization of properties when heavier atoms are incorporated.