{"title":"Exploring extremal molecular characteristics: insights from nanosheets and polycyclic aromatic hydrocarbons","authors":"Qammar Rubab, Shumaila Anjum, Muhammad Ishtiaq","doi":"10.1007/s11224-024-02391-5","DOIUrl":null,"url":null,"abstract":"<div><p>In this work, we applied neighborhood degree sum-based indices to explore extremal molecular characteristics. We reveal distinct extremal behaviors in molecular graphs by studying two nanosheet structures, <span>\\(T^2C_4C_8(R)\\)</span> and <span>\\(T^1C_4C_8(S)\\)</span>, and polycyclic aromatic hydrocarbon <span>\\(PAH_s\\)</span>. The application is extended to carbon nanotubes (CNTs), where their scientific uses heavily rely on their extremal features. We reveal extreme molecular properties of polycyclic aromatic hydrocarbons (PAHs) through computational evaluations, with implications for environmental and health research. This work provides a thorough grasp of the relevance of extremal molecular properties in a variety of molecular configurations.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 2","pages":"575 - 596"},"PeriodicalIF":2.1000,"publicationDate":"2024-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11224-024-02391-5","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
In this work, we applied neighborhood degree sum-based indices to explore extremal molecular characteristics. We reveal distinct extremal behaviors in molecular graphs by studying two nanosheet structures, \(T^2C_4C_8(R)\) and \(T^1C_4C_8(S)\), and polycyclic aromatic hydrocarbon \(PAH_s\). The application is extended to carbon nanotubes (CNTs), where their scientific uses heavily rely on their extremal features. We reveal extreme molecular properties of polycyclic aromatic hydrocarbons (PAHs) through computational evaluations, with implications for environmental and health research. This work provides a thorough grasp of the relevance of extremal molecular properties in a variety of molecular configurations.
期刊介绍：
Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry.
We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
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