A. Bharali, Monjit Chamua, Jibonjyoti Buragohain, Tarun Boruah
{"title":"An interpretation of second-order neighborhood Harmonic index","authors":"A. Bharali, Monjit Chamua, Jibonjyoti Buragohain, Tarun Boruah","doi":"10.1007/s12190-024-02213-1","DOIUrl":null,"url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The Topological index serves as a powerful mathematical descriptor, capturing the intricate structural features of molecules and providing insightful analysis in the field of chemical sciences. This communication studies the higher-order Neighborhood Harmonic index (<span>\\(NH_{\\alpha }\\)</span>) and presents an alternative perspective on the correlation of the second-order Neighborhood Harmonic index (<span>\\(NH_{2}\\)</span>) with the normal boiling point of straight-chain Alkanes and Octane Isomers. Based on the findings of this study, it can be observed that with an increase in the molecular weight of an straight-chain alkane, there is a concurrent elevation in both the normal boiling point and the collective involvement of <span>\\(NH_{2}\\)</span> along all conceivable internal C–C–C routes. As all the isomers of Octane possess the same molecular weights, we first categorize the isomers into distinct groups and then establish a meaningful connection with their respective normal boiling points. In case of normal boiling point (computed using modified Frost-Kalkwarf equation), it is found that, the proposed index i.e., Second-Order Neighborhood Harmonic index has good predictive ability with a probability of <span>\\(90\\%\\)</span> for absolute relative errors of less than <span>\\(6.29\\%\\)</span>. Further, some important mathematical properties of the (<span>\\(NH_{2}\\)</span>) are also presented in the paper.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>","PeriodicalId":2,"journal":{"name":"ACS Applied Bio Materials","volume":null,"pages":null},"PeriodicalIF":4.6000,"publicationDate":"2024-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Applied Bio Materials","FirstCategoryId":"100","ListUrlMain":"https://doi.org/10.1007/s12190-024-02213-1","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, BIOMATERIALS","Score":null,"Total":0}
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Abstract
The Topological index serves as a powerful mathematical descriptor, capturing the intricate structural features of molecules and providing insightful analysis in the field of chemical sciences. This communication studies the higher-order Neighborhood Harmonic index (\(NH_{\alpha }\)) and presents an alternative perspective on the correlation of the second-order Neighborhood Harmonic index (\(NH_{2}\)) with the normal boiling point of straight-chain Alkanes and Octane Isomers. Based on the findings of this study, it can be observed that with an increase in the molecular weight of an straight-chain alkane, there is a concurrent elevation in both the normal boiling point and the collective involvement of \(NH_{2}\) along all conceivable internal C–C–C routes. As all the isomers of Octane possess the same molecular weights, we first categorize the isomers into distinct groups and then establish a meaningful connection with their respective normal boiling points. In case of normal boiling point (computed using modified Frost-Kalkwarf equation), it is found that, the proposed index i.e., Second-Order Neighborhood Harmonic index has good predictive ability with a probability of \(90\%\) for absolute relative errors of less than \(6.29\%\). Further, some important mathematical properties of the (\(NH_{2}\)) are also presented in the paper.
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