石墨烯Sombor指数期望值及其熵测度

IF 1.6 4区 化学 Q4 CHEMISTRY, PHYSICAL Molecular Physics Pub Date : 2023-11-03 DOI:10.1080/00268976.2023.2276905
M. C. Shanmukha, K. J. Gowtham, A. Usha, K. Julietraja
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引用次数: 0

摘要

摘要图论在数学和应用科学的各种应用中起着至关重要的作用。图论的一个专门分支是数学化学,它侧重于数学建模和分析化合物及其性质。在这种情况下,图形被用来表示分子的结构和拓扑特征,使化学家能够深入了解化学反应并预测分子性质。最近,使用几何方法引入了Sombor指数的新版本。本文特别关注这些Sombor指数的熵基础变化,包括SO,应邀,SOavg, mSO, SO3和SO4,在石墨烯片的背景下。石墨烯由于其特殊的性能在科技界引起了极大的关注。它广泛应用于纳米技术、电子、储能、传感器、材料科学和光电子等各个领域。考虑到石墨烯的应用前景,从理论上分析其结构变得至关重要。分子描述符起着至关重要的作用,因为它们与化合物的各种特征密切相关。为了更好地理解Sombor指数,本文用图形表示了它们的熵度量。关键词:化学图理论拓扑指标sombor指标熵描述符石墨烯片披露声明作者未报告潜在利益冲突。
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Expected values of Sombor indices and their entropy measures for graphene
AbstractGraph theory plays a crucial role in various applications of mathematics and applied sciences. One specialised branch of graph theory is mathematical chemistry, which focuses on mathematical modelling and analysing chemical compounds and their properties. In this context, graphs are used to represent the structural and topological features of molecules, enabling chemists to gain insights into chemical reactions and make predictions about molecular properties. Recently, new versions of Sombor indices have been introduced using a geometric approach. This article specifically focuses on entropy-based variations of these Sombor indices, which includes SO, SOred, SOavg, mSO, SO3 and SO4, in the context of graphene sheet. Graphene has gained significant attention in the scientific and technological communities due to its exceptional properties. It finds widespread applications in diverse fields such as nanotechnology, electronics, energy storage, sensors, materials science and optoelectronics. Given the promising applications of graphene, it becomes essential to theoretically analyse its structure. Molecular descriptors play a crucial role, as they are strongly linked to various characteristics of chemical compounds. To better understand the Sombor indices, this article graphically represents their entropy measures.Keywords: Chemical graph theorytopological indicesSombor indicesentropy descriptorsgraphene sheet Disclosure statementNo potential conflict of interest was reported by the author(s).
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来源期刊
Molecular Physics
Molecular Physics 物理-物理:原子、分子和化学物理
CiteScore
3.60
自引率
5.90%
发文量
269
审稿时长
2 months
期刊介绍: Molecular Physics is a well-established international journal publishing original high quality papers in chemical physics and physical chemistry. The journal covers all experimental and theoretical aspects of molecular science, from electronic structure, molecular dynamics, spectroscopy and reaction kinetics to condensed matter, surface science, and statistical mechanics of simple and complex fluids. Contributions include full papers, preliminary communications, research notes and invited topical review articles.
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