臂形与人字形聚己碳纳米管的新型拓扑反向指数和熵及其光谱应用

IF 3 3区 化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2024-10-17 DOI:10.1016/j.comptc.2024.114921
Medha Itagi Huilgol , P.H. Shobha , Krishnan Balasubramanian
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引用次数: 0

摘要

对不同尺寸和形状的纳米材料的研究近来颇受关注。多六方碳纳米管是一类重要的纳米材料,具有多种用途。通过基于反向度的拓扑指数,人们将碳纳米管的两个阶段,即 "人字形 "和 "扶手椅形 "的拓扑特性和熵并列起来。此外,还计算并比较了碳纳米管两相的熵和拓扑结构,结果表明人字形纳米管的熵大于扶手椅形纳米管。此外,还指出了所开发技术在核磁共振和 ESR 光谱等各种光谱中的应用。在今后的研究中,还将考虑对其他各种复杂化学结构的反向、还原反向拓扑指数和熵进行详细分析和应用。
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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Novel topological reverse indices and entropies of armchair versus zigzag polyhex carbon nanotubes with spectroscopic applications
The study of nanomaterials with different sizes and shapes is of considerable recent interest. Polyhex carbon nanotubes form an important class of nanomaterials that find several applications. Topological properties and entropies of two phases of carbon nanotubes, namely the zigzag and armchair configurations, have been juxtaposed through the reverse degree-based topological indices. The entropies and topologies of the two phases of the carbon nanotubes are also computed and compared which reveal that the zigzag nanotubes exhibit greater entropies compared to the armchair nanotubes. Applications of the developed techniques to various spectroscopies including NMR and ESR spectroscopies, are also pointed out. In future studies, detailed analysis and applications of reverse, reduced reverse topological indices and entropy of various other complex chemical structures will be considered.
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来源期刊
CiteScore
4.20
自引率
10.70%
发文量
331
审稿时长
31 days
期刊介绍: Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.
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