类型为2的可能扭结链的拓扑描述符的期望值。

IF 5.3 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Frontiers in Chemistry Pub Date : 2025-02-18 eCollection Date: 2024-01-01 DOI:10.3389/fchem.2024.1517892

Ruxian Chen, Asima Razzaque, Maham Khalil, Salma Kanwal, Saima Noor, Robina Nazir

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引用次数: 0

摘要

本文研究了方六边形链，即一类结构的内对偶形成路径图的系统。方形和六角形多边形的具体结构，以及它们的连接方式，导致了不同类型的方形六角形链。包含2次顶点的正方形被归类为具有扭结，由此产生的扭结被称为类型为2的扭结。这种扭结可以进一步细分为三种类型：1、2、2、2、3。我们关注类型为2的扭结链，并为这种构型计算各种拓扑描述符。通过推导解析表达式，我们确定了这些描述符的最大值和最小值。此外，我们对这些描述符的期望值进行了全面的分析，并通过分析、数值和图形方法对它们的行为进行了比较。这些结果为方六方链的结构性质和行为提供了见解，特别是在拓扑描述符的优化方面。

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Expected values of topological descriptors for possible kink chains of type ₂ ⊤ 2 .

In this paper, we investigate square-hexagonal chains, a class of systems where the inner dual of a structure with a square-hexagon shape forms a path graph. The specific configuration of square and hexagonal polygons, and how they are concatenated, leads to different types of square-hexagonal chains. A square containing a vertex of degree 2 is classified as having a kink, and the resulting kink is referred to as a type ${}_{2}⊤$ kink. This kink is further subdivided into three types: ${}_{2}⊤_{1}$ , ₂ $⊤ 2$ , and ₂ $⊤ 3$ . We focus on the kink chain of type ₂ $⊤ 2$ and compute various topological descriptors for this configuration. By deriving analytical expressions, we determine the maximizing and minimizing values of these descriptors. Additionally, we provide a comprehensive analysis of the expected values for these descriptors and offer a comparison of their behaviors through analytical, numerical, and graphical methods. These results offer insights into the structural properties and behavior of square-hexagonal chains, particularly in relation to the optimization of topological descriptors.

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来源期刊

Frontiers in Chemistry Chemistry-General Chemistry

CiteScore

8.50

自引率

3.60%

发文量

1540

审稿时长

12 weeks

期刊介绍： Frontiers in Chemistry is a high visiblity and quality journal, publishing rigorously peer-reviewed research across the chemical sciences. Field Chief Editor Steve Suib at the University of Connecticut is supported by an outstanding Editorial Board of international researchers. This multidisciplinary open-access journal is at the forefront of disseminating and communicating scientific knowledge and impactful discoveries to academics, industry leaders and the public worldwide. Chemistry is a branch of science that is linked to all other main fields of research. The omnipresence of Chemistry is apparent in our everyday lives from the electronic devices that we all use to communicate, to foods we eat, to our health and well-being, to the different forms of energy that we use. While there are many subtopics and specialties of Chemistry, the fundamental link in all these areas is how atoms, ions, and molecules come together and come apart in what some have come to call the “dance of life”. All specialty sections of Frontiers in Chemistry are open-access with the goal of publishing outstanding research publications, review articles, commentaries, and ideas about various aspects of Chemistry. The past forms of publication often have specific subdisciplines, most commonly of analytical, inorganic, organic and physical chemistries, but these days those lines and boxes are quite blurry and the silos of those disciplines appear to be eroding. Chemistry is important to both fundamental and applied areas of research and manufacturing, and indeed the outlines of academic versus industrial research are also often artificial. Collaborative research across all specialty areas of Chemistry is highly encouraged and supported as we move forward. These are exciting times and the field of Chemistry is an important and significant contributor to our collective knowledge.