Topological characterization and entropy measures of tetragonal zeolite merlinoites

Abstract

Stimulated by QSAR and QSPR studies, bond additive topological indices have been investigated with physicochemical and structural properties of mineral networks. Through the use of molecular descriptors, the information entropy measures of such 3D complex networks are calculated. These structural descriptors find applications in many fields, such as chemical graph theory, drug delivery, nanomaterial characterizations and so on. This manuscript focuses on determining the generalized formulae to obtain degree and degree-sum based molecular descriptors of tetragonal zeolite merlinoites (MER). We have also presented a technique to compute the entropy measures of MER structures using Shannon’s entropy approach and a variation on that approach which provides greater discriminating power among the topological descriptors. In addition, the bondwise entropies reveal that the LTA zeolites exhibit greater bondwise entropies compared to the MER zeolites.