Molecular Simulation of B-N Systems: Insights into the Interactions and Properties of Borospherene–Pyridine Hybrids

Molecular Simulation of B-N Systems: Insights into the Interactions and Properties of Borospherene–Pyridine Hybrids | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Molecular Simulation of B-N Systems: Insights into the Interactions and Properties of Borospherene–Pyridine Hybrids Ling Pei, Li-Juan Zhang, Hai-Bo Yao This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7191269/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 10 Oct, 2025 Read the published version in Journal of Molecular Modeling → Version 1 posted 4 You are reading this latest preprint version Abstract The structure of an all-boron fullerene B 40 with D 2 d symmetry, named borospherene, was determined by Zhai Huajin et al. in 2014 using photoelectron spectroscopy experiments and theoretical calculations. The boron atom in B 40 had the characteristics of a Lewis acid, and the nitrogen atom in the pyridine which is commonly used as organic ligand had the characteristics of a Lewis base. The two may form new composite materials through interactions. Density functional theory was adopted to study in detail the isomeric structure of the complex formed by the two. Through structural search and optimization, 18 complex isomers were obtained. The 6 isomers with the lowest energy were then studied in combination with the D3 dispersion correction and the basis-set superposition error correction to obtain the structural isomeric forms with the lowest energy. Finally, the six complex isomers with lower energies were subjected to electrostatic potential analysis, atom-in-molecule analysis, charge-density difference analysis, and visualization. Results revealed that the nitrogen atom of pyridine was prone to forme complexes with the boron atom of B 40 through a combination of covalent and ionic interactions, leading to the production of B-N functional molecules. The most stable structure of the complex isomer formed by B 40 and pyridine can provide theoretical basis and guidance for the design of borospherene–organic frameworks. Borospherene Pyridine Density Functional Theory Atoms In Molecules Electrostatic Potentials Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 10 Oct, 2025 Read the published version in Journal of Molecular Modeling → Version 1 posted Editorial decision: Revision requested 25 Jul, 2025 Editor assigned by journal 24 Jul, 2025 Submission checks completed at journal 24 Jul, 2025 First submitted to journal 22 Jul, 2025 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-7191269","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":490878842,"identity":"6abf62bb-bc21-4061-aea8-2e8f8c3c6336","order_by":0,"name":"Ling Pei","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA3ElEQVRIiWNgGAWjYFACxsYDCQwMcgwMCSAeM1FaGkBajEnRwsBwAIgTG4jWYs7e3HDg4Y7a9PntOYYfGCqsExvYzx7Aq8Wy52DDgcQzx3M3nHljLMFwJj2xgScvAa8WgxuJQC1tx3I3SOQYSDC2HU5skOAxwK/l/kOwlnT5GTnGPxj/EaPlBiNIS00Cw40cMwnGBiK0WPaAHXbAcMOZZ2UWCcfSjdt4cvBrMWc//vDhz7Y6efn25M03PtRYy/aznyHgMAh1GEIlADEbXvUILXWE1I2CUTAKRsFIBgCtF03ufJTZMgAAAABJRU5ErkJggg==","orcid":"","institution":"Shandong University of Aeronautics","correspondingAuthor":true,"prefix":"","firstName":"Ling","middleName":"","lastName":"Pei","suffix":""},{"id":490878843,"identity":"32424a10-3018-4733-9f64-8639aa130772","order_by":1,"name":"Li-Juan Zhang","email":"","orcid":"","institution":"Shandong University of Aeronautics","correspondingAuthor":false,"prefix":"","firstName":"Li-Juan","middleName":"","lastName":"Zhang","suffix":""},{"id":490878844,"identity":"01605ac1-5f12-4bea-9a24-90d728596df5","order_by":2,"name":"Hai-Bo Yao","email":"","orcid":"","institution":"Shandong University of Aeronautics","correspondingAuthor":false,"prefix":"","firstName":"Hai-Bo","middleName":"","lastName":"Yao","suffix":""}],"badges":[],"createdAt":"2025-07-23 02:23:18","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-7191269/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-7191269/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1007/s00894-025-06513-6","type":"published","date":"2025-10-10T15:56:59+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":93419465,"identity":"d77815a7-fc9c-4c68-9e86-4c095110bd34","added_by":"auto","created_at":"2025-10-13 16:01:56","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":838297,"visible":true,"origin":"","legend":"","description":"","filename":"MolecularSimulationofBNSystemsInsightsintotheInteractionsandPropertiesofBorospherenePyridineHybrids.pdf","url":"https://assets-eu.researchsquare.com/files/rs-7191269/v1_covered_38436f4e-903f-4059-9703-1b4e4fc78592.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Molecular Simulation of B-N Systems: Insights into the Interactions and Properties of Borospherene–Pyridine Hybrids","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":true,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"journal-of-molecular-modeling","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"jmmo","sideBox":"Learn more about [Journal of Molecular Modeling](https://www.springer.com/journal/894)","snPcode":"894","submissionUrl":"https://submission.nature.com/new-submission/894/3","title":"Journal of Molecular Modeling","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"Borospherene, Pyridine, Density Functional Theory, Atoms In Molecules, Electrostatic Potentials","lastPublishedDoi":"10.21203/rs.3.rs-7191269/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-7191269/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe structure of an all-boron fullerene B\u003csub\u003e40\u003c/sub\u003e with \u003cem\u003eD\u003c/em\u003e\u003csub\u003e2\u003c/sub\u003e\u003csub\u003e\u003cem\u003ed\u003c/em\u003e\u003c/sub\u003e symmetry, named borospherene, was determined by Zhai Huajin et al. in 2014 using photoelectron spectroscopy experiments and theoretical calculations. 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