Entropy measures of dendrimers using degree based indices

Q1 Social Sciences South African Journal of Chemical Engineering Pub Date : 2024-08-03 DOI:10.1016/j.sajce.2024.07.012

Ali Ovais , Farhana Yasmeen , Muhammad Irfan , Muhammad Waheed Rasheed , Sumera Kousar

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Abstract

Topological indices play a crucial role as molecular descriptors in QSAR/QSPR research. Graph entropy measurements are of great importance in various fields like chemistry, discrete mathematics, and biology. Information-theoretic values derived from topological indices, influenced by Shannon’s entropy, are used to analyze the structural characteristics of chemical graphs and complex networks. We discuss the analysis of graph entropies obtained from a new information function. It is equivalent to both the total number of edges and the various degrees of vertices. The information function is also employed to compute the entropies of the system and build a connection between connectivity indices and degrees. This study examines the chemical graphs of Carboxylate-terminated Zinc Phthalocyanine (CtZP) and Nanostar (NS), using the function to connect degree-based topological indices like First Zegrab index, Second Zagreb index, Hyper Zagreb index, Forgotten index, First Redefined Zagreb index, The Second Redefined Zagreb index, The Third Redefined Zagreb index, and Somber index, to calculate the entropies of these structures.

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使用基于度数的指数测量树枝状聚合物的熵值

拓扑指数作为分子描述符在 QSAR/QSPR 研究中发挥着至关重要的作用。图熵测量在化学、离散数学和生物学等各个领域都非常重要。受香农熵的影响，从拓扑指数中得出的信息理论值被用于分析化学图和复杂网络的结构特征。我们将讨论从一种新的信息函数中获得的图熵分析。它等同于边的总数和顶点的各种度数。我们还利用信息函数计算了系统的熵，并在连通性指数和度之间建立了联系。本研究考察了以羧酸盐为端基的酞菁锌（CtZP）和纳米星（NS）的化学图，利用该函数连接了基于度数的拓扑指数，如第一泽格拉布指数、第二萨格勒布指数、超萨格勒布指数、遗忘指数、第一次重新定义的萨格勒布指数、第二次重新定义的萨格勒布指数、第三次重新定义的萨格勒布指数和索姆伯指数，从而计算出这些结构的熵。

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来源期刊

South African Journal of Chemical Engineering Social Sciences-Education

CiteScore

8.40

自引率

0.00%

发文量

100

审稿时长

33 weeks

期刊介绍： The journal has a particular interest in publishing papers on the unique issues facing chemical engineering taking place in countries that are rich in resources but face specific technical and societal challenges, which require detailed knowledge of local conditions to address. Core topic areas are: Environmental process engineering • treatment and handling of waste and pollutants • the abatement of pollution, environmental process control • cleaner technologies • waste minimization • environmental chemical engineering • water treatment Reaction Engineering • modelling and simulation of reactors • transport phenomena within reacting systems • fluidization technology • reactor design Separation technologies • classic separations • novel separations Process and materials synthesis • novel synthesis of materials or processes, including but not limited to nanotechnology, ceramics, etc. Metallurgical process engineering and coal technology • novel developments related to the minerals beneficiation industry • coal technology Chemical engineering education • guides to good practice • novel approaches to learning • education beyond university.