Neighbourhood Sum-Based Structural Analysis for Sodalite System
Konsalraj Julietraja, Arul Amirtha Raja, Ammar Alsinai · Current Organic Synthesis · 2024
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 descriptors 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 descriptors. The graphical comparison of the results provides a visual representation of the behaviour of indices with respect to the molecular structure.