Entropy structural characterization of zeolites BCT and DFT with bond-wise scaled comparison

Abstract

AbstractEntropy of a connected network is a quantitative measure from information theory that has triggered a plethora of research domains in molecular chemistry, biological sciences and computer programming due to its inherent capacity to explore the structural characteristics of complex molecular frameworks that have low structural symmetry as well as high diversity. The analysis of the structural order is greatly simplified through the topological indices based graph entropy metrics, which are then utilized to predict the structural features of molecular frameworks. This predictability has not only revolutionized the study of zeolitic frameworks but has also given rise to new generations of frameworks. We make a comparative study of two versatile framework topologies namely zeolites BCT and DFT, which have been widely utilized to create a new generation of frameworks known as metal organic frameworks. We discuss bond-additive topological indices and compute entropy measure descriptors for zeolites BCT and DFT using degree and degree-sum parameters. In addition, we perform bond-wise scaled comparative analysis between BCT and DFT which shows that zeolite BCT has greater entropy values compared to zeolite DFT.