Entropy Measures of Topological Indices Based Molecular Structure of Benzenoid Systems

IF 2.4 3区 化学 Q2 CHEMISTRY, ORGANIC Polycyclic Aromatic Compounds Pub Date : 2024-05-27 DOI:10.1080/10406638.2023.2225736
Xuewu Zuo , Hajar Shooshtari , Murat Cancan
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Abstract

Graph theory plays a significant role in the applications of chemistry, pharmacy, communication, maps, and aeronautical fields. A benzenoid is a class of chemical compounds with at least one benzene ring(hexagon as a graph) and resonance bonds in the benzene ring give increased stability in benzenoids. The molecules of chemical compounds are modeled as a graph to study the properties of the compounds. The geometric structure of the compound relates to a few physical properties such as boiling point, enthalpy, π-electron energy, and molecular weight. Entropy is a thermodynamic function in physics that measures the randomness and disorder of molecules in a particular system or process based on the diversity of configurations that molecules might take. Degree-based entropy is used to address a wide range of problems in the domains of mathematics, biology, chemical graph theory, organic and inorganic chemistry, and other disciplines. This paper focusses on computing analytical expressions of degree-based entropy measures for benzenoid systems.

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基于拓扑指标的苯类体系分子结构熵量
图论在化学、制药、通信、地图和航空领域的应用中发挥着重要作用。苯环是一类至少有一个苯环的化合物(图形为六边形),苯环上的共振键增加了苯环的稳定性。化合物分子以图形为模型来研究化合物的性质。化合物的几何结构与一些物理性质有关,如沸点、焓、π 电子能和分子量。熵是物理学中的一种热力学函数,根据分子可能出现的各种构型来衡量特定系统或过程中分子的随机性和无序性。基于度的熵可用于解决数学、生物学、化学图论、有机和无机化学以及其他学科领域的各种问题。本文的重点是计算苯环系统基于度数的熵量的分析表达式。
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
Polycyclic Aromatic Compounds
Polycyclic Aromatic Compounds 化学-有机化学
CiteScore
3.70
自引率
20.80%
发文量
412
审稿时长
3 months
期刊介绍: The purpose of Polycyclic Aromatic Compounds is to provide an international and interdisciplinary forum for all aspects of research related to polycyclic aromatic compounds (PAC). Topics range from fundamental research in chemistry (including synthetic and theoretical chemistry) and physics (including astrophysics), as well as thermodynamics, spectroscopy, analytical methods, and biology to applied studies in environmental science, biochemistry, toxicology, and industry. Polycyclic Aromatic Compounds has an outstanding Editorial Board and offers a rapid and efficient peer review process, as well as a flexible open access policy.
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