{"title":"Novel topological reverse indices and entropies of armchair versus zigzag polyhex carbon nanotubes with spectroscopic applications","authors":"Medha Itagi Huilgol , P.H. Shobha , Krishnan Balasubramanian","doi":"10.1016/j.comptc.2024.114921","DOIUrl":null,"url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1242 ","pages":"Article 114921"},"PeriodicalIF":3.0000,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X24004602","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
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.
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.