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数学分析和两种具有化学应用的新型金属有机模型的分子描述符。

Mathematical analysis and molecular descriptors of two novel metal-organic models with chemical applications.

机构信息

Department of Mathematics, University of Sialkot, Sialkot, 51310, Pakistan.

Department of Mathematical Sciences, Karakoram International University Gilgit, Gilgit, 15100, Pakistan.

出版信息

Sci Rep. 2023 Mar 31;13(1):5314. doi: 10.1038/s41598-023-32347-4.

Abstract

Metal-Organic Networks (MONs) are made by chemical molecules that contain metal ions and organic ligands. A crystalline porous solid called Metal-Organic Networks (MONs) is made up of a [Formula: see text] metal network of ions held in place by a multidentate ligand. (MONs) can be used for gas storage, purification drug delivery, gas separation, catalysis, and sensing applications. There is enormous potential for effective integration and research of MONs in diverse applications. Molecular descriptors are arithmetic measures that reveal a chemical substance's physical and chemical characteristics in its foundational network in a natural relationship. They demonstrate an important role in theoretical and ecological chemistry, and in the field of medicine. In this research, we calculated various recently discovered molecular descriptors viz. the modified version of second zagreb index, harmonic index, reciprocal randic index, modified version of forgotten topological index, redefined first zagreb topological index, redefined second zagreb topological index and redefined third zagreb topological index for two separate metal-organic networks. The numerical and graphical comparative analysis of these considered molecular descriptors are also performed.

摘要

金属有机网络(MONs)由包含金属离子和有机配体的化学分子组成。一种称为金属有机网络(MONs)的结晶多孔固体由[公式:见正文]金属离子网络组成,该网络由多齿配体固定在位。(MONs)可用于气体储存、净化、药物输送、气体分离、催化和传感应用。在不同的应用中,有效整合和研究 MONs 具有巨大的潜力。分子描述符是算术度量,它以自然的关系揭示了基础网络中化学物质的物理和化学特性。它们在理论和生态化学以及医学领域发挥着重要作用。在这项研究中,我们计算了各种最近发现的分子描述符,例如修改后的第二代萨格勒布指数、调和指数、倒数 Randic 指数、修改后的遗忘拓扑指数、重新定义的第一代萨格勒布拓扑指数、重新定义的第二代萨格勒布拓扑指数和重新定义的第三代萨格勒布拓扑指数,用于两个独立的金属有机网络。还对这些考虑的分子描述符进行了数值和图形比较分析。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3084/10066202/834041fa9ddc/41598_2023_32347_Fig1_HTML.jpg

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