On topological polynomials and indices for metal-organic and cuboctahedral bimetallic networks

IF 1.8 3区 化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR Main Group Metal Chemistry Pub Date : 2022-01-01 DOI:10.1515/mgmc-2022-0012
Farhana Yasmeen, Muhammad Imran, S. Akhter, Yasir Ali, Kashif Ali
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引用次数: 1

Abstract

Abstract A molecular graph consists of bonds and atoms, where atoms are present as vertices and bonds are present as edges. We can look at topological invariants and topological polynomials that furnish bioactivity and physio-chemical features for such molecular graphs. These topological invariants, which are usually known as graph invariants, are numerical quantities that relate to the topology of a molecular graph. Let m pq (X) be the number of edges in X such that (ζ a , ζ b ) = (p, q), where ζ a (or ζ b ) present the degree of a (or b). The M-polynomial for X can be determined with the help of relation M ( X ; x , y ) = ∑ p ≤ q m p q ( X ) x p y q M(X;x,y)={\sum }_{p\le q}{m}_{pq}(X){x}^{p}{y}^{q} . In this study, we calculate the M-polynomial, forgotten polynomial, sigma polynomial and Sombor polynomial, and different topological invariants of critical importance, referred to as first, second, modified and augmented Zagreb, inverse and general Randić, harmonic, symmetric division; forgotten and inverse invariants of chemical structures namely metal-organic networks (transition metal-tetra cyano benzene organic network) and cuboctahedral bimetallic networks (MOPs) are retrieved using a generic topological polynomial approach. We also draw the two-dimensional graphical representation of outcomes that express the relationship between topological indices and polynomial structural parameters.
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金属-有机和立方面体双金属网络的拓扑多项式和指标
摘要分子图由键和原子组成,其中原子作为顶点存在,键作为边存在。我们可以看到拓扑不变量和拓扑多项式,它们为这些分子图提供了生物活性和物理化学特征。这些拓扑不变量,通常被称为图不变量,是与分子图的拓扑有关的数值。设m pq(X)是X中的边的数量,使得(ζa,ζb)=(p,q),其中ζa(或ζb)表示a(或b)的程度。X的M-多项式可以借助于关系式M(X;X,y)=∑p≤q M p q(X)X p y q M(X)={\sum}_{p \le q}来确定{m}_{pq}(X){X}^{p}{y}^{q}。在这项研究中,我们计算了M-多项式、遗忘多项式、西格玛多项式和Sombor多项式,以及不同的关键拓扑不变量,称为第一、第二、修正和增广Zagreb、逆和一般Randić、调和、对称除法;使用通用拓扑多项式方法检索了化学结构的遗忘不变量和逆不变量,即金属有机网络(过渡金属四氰基苯有机网络)和立方八面体双金属网络(MOPs)。我们还绘制了结果的二维图形表示,表示拓扑指数和多项式结构参数之间的关系。
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来源期刊
Main Group Metal Chemistry
Main Group Metal Chemistry CHEMISTRY, INORGANIC & NUCLEAR-CHEMISTRY, ORGANIC
CiteScore
4.10
自引率
27.80%
发文量
21
审稿时长
4 weeks
期刊介绍: This journal is committed to the publication of short communications, original research, and review articles within the field of main group metal and semi-metal chemistry, Main Group Metal Chemistry is an open-access, peer-reviewed journal that publishes in ongoing way. Papers addressing the theoretical, spectroscopic, mechanistic and synthetic aspects of inorganic, coordination and organometallic main group metal and semi-metal compounds, including zinc, cadmium and mercury are welcome. The journal also publishes studies relating to environmental aspects of these metals, their toxicology, release pathways and fate. Articles on the applications of main group metal chemistry, including in the fields of polymer chemistry, agriculture, electronics and catalysis, are also accepted.
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