Connection-Based Zagreb Indices of Polycyclic Aromatic Hydrocarbons Structures.

IF 1.7 4区化学 Q3 CHEMISTRY, ORGANIC

Current organic synthesis Pub Date : 2023-08-23 DOI:10.2174/1570179421666230823141758

Muhammad Usman, Muhammad Javaid

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引用次数: 0

Abstract

Background: Topological indices (TIs) are mathematical formulas that are applied in mathematical chemistry to predict the physical and chemical properties of various chemical structures. In this study, three different types of polycyclic aromatic hydrocarbon structures (PAHs) (i.e., Hexa-peri-hexabenzocoronene, Dodeca-benzo-circumcoronene, and Hexa-cata- hexabenzocoronene) are studied with the help of the different connection number-based Zagreb indices.

Method: ϑ = (V(ϑ),E(ϑ)) is used as a graph, where V(ϑ) is a collection of vertices and E(ϑ) is a collection of edges. For a vertex y, ∈V(ϑ), the degree d_ϑ (y), is the number of those vertices that are at a distance of 1 from y and the connection number ρ_ϑ (y) is the number of such vertices that are at a distance of 2 from vertex y.

Results: Theoretical applications of topological indices were described in detail.

Conclusion: Finally, we obtained the first and second Zagreb connections as well as the modified first, second, third, and fourth Zagreb connection indices, which were calculated for three different types (Hexa-peri-hexabenzocorone, Dodeca-benzo-circumcoronene, and Hexa-cata-hexabenzocoronene) of polycyclic aromatic hydrocarbon structures.

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基于连接的多环芳烃结构的Zagreb指数。

背景:拓扑指数是数学化学中用于预测各种化学结构的物理和化学性质的数学公式。本研究利用基于不同连接数的萨格勒布指数，研究了三种不同类型的多环芳烃结构(Hexa-peri-hexabenzocoronene、十二苯并-环coronene和Hexa-cata- hexabenzocoronene)。方法:用(V(φ)，E(φ))作为图，其中V(φ)是顶点集合，E(φ)是边集合。对于顶点y∈V(φ)，度d_φ (φ)是距离y为1的顶点的个数，连接数ρ _φ (φ)是距离顶点y为2的顶点的个数。结果:详细描述了拓扑指标的理论应用。结论:最后得到了三种不同类型的多环芳烃结构(六-旁六苯并杂环烯、十二-二苯并杂环烯和六-近六苯并杂环烯)的第一、第二Zagreb连接以及修饰后的第一、第二、第三和第四Zagreb连接指数。

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

Current organic synthesis 化学-有机化学

CiteScore

3.40

自引率

5.60%

发文量

审稿时长

6-12 weeks

期刊介绍： Current Organic Synthesis publishes in-depth reviews, original research articles and letter/short communications on all areas of synthetic organic chemistry i.e. asymmetric synthesis, organometallic chemistry, novel synthetic approaches to complex organic molecules, carbohydrates, polymers, protein chemistry, DNA chemistry, supramolecular chemistry, molecular recognition and new synthetic methods in organic chemistry. The frontier reviews provide the current state of knowledge in these fields and are written by experts who are internationally known for their eminent research contributions. The journal is essential reading to all synthetic organic chemists. Current Organic Synthesis should prove to be of great interest to synthetic chemists in academia and industry who wish to keep abreast with recent developments in key fields of organic synthesis.