Matching Polynomial-Based Similarity Matrices and Descriptors for Isomers of Fullerenes

IF 3.1 4区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganics Pub Date : 2023-08-13 DOI:10.3390/inorganics11080335

K. Balasubramanian

引用次数: 0

Abstract

I have computed the matching polynomials of a number of isomers of fullerenes of various sizes with the objective of developing molecular descriptors and similarity measures for isomers of fullerenes on the basis of their matching polynomials. Two novel matching polynomial-based topological descriptors are developed, and they are demonstrated to have the discriminating power to contrast a number of closely related isomers of fullerenes. The number of ways to place up to seven disjoint dimers on fullerene isomers are shown to be identical, as they are not structure-dependent. Moreover, similarity matrices that provide quantitative similarity measures among a given set of isomers of fullerenes are developed from their matching polynomials and are shown to provide robust quantitative measures of similarity.

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富勒烯同分异构体的匹配多项式相似矩阵和描述符

我计算了一些不同大小的富勒烯异构体的匹配多项式，目的是在富勒烯异构体匹配多项式的基础上开发分子描述符和相似性度量。本文提出了两种新的基于匹配多项式的拓扑描述符，并证明了它们具有区分能力，可以比较一些密切相关的富勒烯异构体。在富勒烯同分异构体上放置最多7个不连接二聚体的方法是相同的，因为它们不依赖于结构。此外，相似性矩阵提供了一组给定的富勒烯异构体之间的定量相似性度量是从它们的匹配多项式中开发出来的，并被证明可以提供可靠的相似性定量度量。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Inorganics Chemistry-Inorganic Chemistry

CiteScore

2.80

自引率

10.30%

发文量

193

审稿时长

6 weeks

期刊介绍： Inorganics is an open access journal that covers all aspects of inorganic chemistry research. Topics include but are not limited to: synthesis and characterization of inorganic compounds, complexes and materials structure and bonding in inorganic molecular and solid state compounds spectroscopic, magnetic, physical and chemical properties of inorganic compounds chemical reactivity, physical properties and applications of inorganic compounds and materials mechanisms of inorganic reactions organometallic compounds inorganic cluster chemistry heterogenous and homogeneous catalytic reactions promoted by inorganic compounds thermodynamics and kinetics of significant new and known inorganic compounds supramolecular systems and coordination polymers bio-inorganic chemistry and applications of inorganic compounds in biological systems and medicine environmental and sustainable energy applications of inorganic compounds and materials MD