Relativistic distance-based topological descriptors of Linde type A zeolites and their doped structures with very heavy elements

Abstract

Unique and outstanding physiochemical properties of zeolite materials make them extremely useful in a variety of applications which offer a great potential for the development of material science. Recent studies of heavy element doping and insertion into these zeolites have opened up novel applications to tungsten-based biofuels, luminescence spectra and so on. Although a recent study by Prabhu et al. [Mater. Res. Exp. 7, 055006 (2020)] presents several distance-based and bond additive topological indices of Linde type A zeolites, we show here that their results are erroneous. We also present novel techniques for zeolite materials impregnated or doped with very heavy elements such as W, Au, Pt, Bi to obtain topological indices that include relativistic parameters derived from relativistic quantum computations. We have derived exact mathematical expressions for the various topological indices with relativistic parameters and yet in a simple three dimensional symmetrical formula based on the structural descriptions of Linde type A zeolites with very heavy atoms. We obtain closed formula for nine types Mostar indices to quantify peripherality measures of zeolite structures.

GRAPHICAL ABSTRACT

Keywords:

• Graph metrics
• structural indices
• zeolites
• QSAR of materials impregnated with heavy atoms
• relativistic topological indices

Disclosure statement

No potential conflict of interest was reported by the author(s).