Abstract

Background: Sodalite is a type of zeolite with an intricate structure comprising a system of interrelated cages and tunnels. It is extensively used in sieving applications due to its unique structure and properties. As a result, it finds several uses in water and air purification, radioactive decontamination, detergents, and so on. Due to the potential positive environmental impact of sodalite materials, analysing the molecule at a structural level becomes the need of the hour.

Methods: Molecular descriptors form the basis of many convenient and cost-effective techniques for studying molecular structures. In this article, the neighbourhood sum-based de-scriptors are computed edge-partition techniques, simplifying the intricate structures with cages and tunnels into more simple graphs for mathematical convenience.

Results: This article presents the calculated analytical expressions for molecular descriptors, specifically focusing on various neighbourhood sum degree-based indices in sodalite structures.

Conclusion: The results presented in this article establish the dependence of the physical properties of a molecule on its underlying structure using the computed molecular de-scriptors. The graphical comparison of the results provides a visual representation of the be-haviour of indices with respect to the molecular structure.

Keywords: Sodalite materials, Multiplicative TIs, Neighbourhood sum degree-based indices.