Bifuruzan Skeleton: Developing New High-Energy and High- Density Energetic Materials

Bifuruzan Skeleton: Developing New High-Energy and High- Density Energetic Materials | 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 Bifuruzan Skeleton: Developing New High-Energy and High- Density Energetic Materials Zhanglei Yang, Junyan Li, Jincui Tang, Wenxiu Luo, Ying Liang, and 4 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-5221520/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 10 Dec, 2024 Read the published version in Journal of Molecular Modeling → Version 1 posted 4 You are reading this latest preprint version Abstract High-energy density materials (HEDMs) are integral to modern society and are in high demand. Consequently, the design and synthesis of energetic material molecules have garnered significant research interest. This study focuses on the furazan ring system as a core for developing superior HEDMs. We employed density functional theory (DFT) to assess the properties of 27 novel energetic compounds, including their geometries, densities, enthalpies of formation, detonation velocities, detonation pressures, and molecular orbital energies (HOMO-LUMO). The computation of detonation velocity and detonation pressure was based on theoretical density and enthalpy of formation. The findings revealed that incorporating energetic groups into the furazan framework, linked by sec-ammonia bridge (-NH-), enhances both the detonation performance and oxygen content of the materials. This enhancement guides the future synthetic endeavors aimed at creating advanced HEDMs. high-energy density materials furazan skeleton theoretical calculation Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 10 Dec, 2024 Read the published version in Journal of Molecular Modeling → Version 1 posted Editorial decision: Revision requested 11 Oct, 2024 Editor assigned by journal 10 Oct, 2024 Submission checks completed at journal 10 Oct, 2024 First submitted to journal 07 Oct, 2024 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. 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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-5221520","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":364871025,"identity":"b917d4cf-aa06-4241-9382-4e8c02917dde","order_by":0,"name":"Zhanglei Yang","email":"","orcid":"","institution":"Southwest University of Science and Technology","correspondingAuthor":false,"prefix":"","firstName":"Zhanglei","middleName":"","lastName":"Yang","suffix":""},{"id":364871026,"identity":"8503be07-6f3d-4d98-b369-795a6e912a48","order_by":1,"name":"Junyan Li","email":"","orcid":"","institution":"Southwest University of Science and 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