Department of Mathematics, Loyola College, Chennai, 600034, India.
Department of Mathematics, Sri Sairam Institute of Technology, Chennai, 600044, India.
Sci Rep. 2023 Jul 5;13(1):10874. doi: 10.1038/s41598-023-37931-2.
Entropy 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.
网络的熵是信息理论中的一个定量度量，由于其固有的探索低结构对称性和高多样性的复杂分子结构特征的能力，它在分子化学、生物科学和计算机编程等多个研究领域引发了大量的研究。通过基于图熵度量的拓扑指数，可以大大简化结构顺序的分析，然后利用这些拓扑指数来预测分子框架的结构特征。这种可预测性不仅彻底改变了沸石框架的研究，而且还催生了新一代的框架。我们对两种通用的框架拓扑结构（沸石 BCT 和 DFT）进行了比较研究，这两种拓扑结构被广泛用于创建一种新的称为金属有机框架的框架。我们讨论了键加和拓扑指数，并使用度和度和参数计算了沸石 BCT 和 DFT 的熵测度描述符。此外，我们还对 BCT 和 DFT 进行了键级的比较分析，结果表明，与 DFT 相比，沸石 BCT 的熵值更大。
