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随机环辛烷链基于连通性的一些拓扑描述符期望值的计算。

Computation of expected values of some connectivity based topological descriptors of random cyclooctane chains.

作者信息

Yousaf Shamaila, Iqbal Zaffar, Tariq Saira, Aslam Adnan, Tchier Fairouz, Issa Abudulai

机构信息

Department of Mathematics, University of Gujrat, Hafiz Hayat Campus, Gujrat, Pakistan.

Department of Natural Sciences and Humanities, University of Engineering and Technology, Lahore (RCET), Pakistan.

出版信息

Sci Rep. 2024 Apr 2;14(1):7713. doi: 10.1038/s41598-024-57175-y.

Abstract

Cyclooctane is a cycloalkane consisting of carbon and hydrogen atoms arranged in a closed ring structure. Cyclooctane chains can be found in various organic compounds and are significant in the field of organic chemistry due to their diverse reactivity and properties. The atom-bond connectivity index ( ), the geometric-arithmetic index ( ), the arithmetic-geometric index ( ) and the forgotten index ( ) are four well-studied molecular descriptors that have found applications in QSPR and QSAR studies. These topological descriptors have shown significant correlations with different physiochemical properties of octane isomers. In this work, the expected values of four degree based topological descriptors for random cyclooctane chains are calculated. An analytical comparison is given between the expected values of , , , and indices of random cyclooctane chains.

摘要

环辛烷是一种环烷烃,由碳原子和氢原子排列成封闭的环状结构。环辛烷链可存在于各种有机化合物中,由于其多样的反应性和性质,在有机化学领域具有重要意义。原子键连接性指数( )、几何算术指数( )、算术几何指数( )和遗忘指数( )是四个经过充分研究的分子描述符,已在定量结构-性质关系(QSPR)和定量结构-活性关系(QSAR)研究中得到应用。这些拓扑描述符已显示出与辛烷异构体的不同物理化学性质有显著相关性。在这项工作中,计算了随机环辛烷链的四个基于度的拓扑描述符的期望值。对随机环辛烷链的 、 、 和 指数的期望值进行了分析比较。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d1ff/10987676/9e3524cfa630/41598_2024_57175_Fig1_HTML.jpg

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