Electrochemical Sensing Behavior of Graphdiyne Nanoflake Toward Uric Acid; A Quantum Chemical Approach

Electrochemical Sensing Behavior of Graphdiyne Nanoflake Toward Uric Acid; A Quantum Chemical Approach | 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 Electrochemical Sensing Behavior of Graphdiyne Nanoflake Toward Uric Acid; A Quantum Chemical Approach Misbah Asif, Hasnain Sajid, Khurshid Ayub, Mazhar Amjad Gilani, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-542765/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 10 Aug, 2021 Read the published version in Journal of Molecular Modeling → Version 1 posted 6 You are reading this latest preprint version Abstract Though, the gas sensing applications of graphdiyne have widely reported; however, the biosensing utility of graphdiyne needs to be explored. This study deals with the sensitivity of graphdiyne nanoflake (GDY) towards the uric acid (UA) within the density functional framework. The uric acid is allowed to interact with graphdiyne nanoflake from all the possible orientations. Based on these interacting geometries, the complexes are differentiated with naming i.e ., UA1@GDY, UA2@GDY, UA3@GDY and UA4@GDY (Figure 1). The essence of interface interactions of UA on GDY is derived by computing geometric, energetic, electronic and optical properties. The adsorbing affinity of complexes is evaluated at ωB97XD/6-31+G(d,p) level of theory. The stabilities of the complexes are quantified through the interaction energies (E int ) with reasonable accuracy. The calculated E int of the UA1@GDY, UA2@GDY, UA3@GDY and UA4@GDY complexes are -31.13, -25.87, -20.59 and -16.54 kcal/mol, respectively. In comparison with geometries, it is revealed that the higher stability of complexes is facilitated by π-π stacking. Other energetic analyses including symmetry adopted perturbation theory (SAPT0), noncovalent interaction index (NCI) and quantum theory of atoms in molecule (QTAIM) provided the evidence of dominating dispersion energy in stabilizing the resultant complexes. The HOMO-LUMO energies, NBO charge transfer and UV-vis analysis justify the higher electronic transition in UA1@GDY, plays a role of higher sensitivity of GDY towards the π-stacked geometries over all other possible interaction orientations. The present findings bestow the higher sensitivity of GDY towards uric acid via π-stacking interactions. Molecular Biology Graphdiyne nanoflake Uric acid Biosensing Density functional theory Figures Figure 1 Figure 2 Figure 3 Figure 4 Figure 5 Figure 6 Full-Text Due to technical limitations, full-text HTML conversion of this manuscript could not be completed. However, the manuscript can be downloaded and accessed as a PDF. Supplementary Files Supportinginformation.docx Supplementary material Supplementary data associated with this article can be found, in the online version, at http://dx.doi.org/ GraphicalAbstract.docx Cite Share Download PDF Status: Published Journal Publication published 10 Aug, 2021 Read the published version in Journal of Molecular Modeling → Version 1 posted Editorial decision: Minor revisions needed 21 Jun, 2021 Reviews received at journal 26 May, 2021 Reviewers invited by journal 26 May, 2021 Editor invited by journal 19 May, 2021 Editor assigned by journal 19 May, 2021 First submitted to journal 19 May, 2021 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-542765","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":29622267,"identity":"edbd8f68-7042-4610-8e84-5d4ecf76d5c5","order_by":0,"name":"Misbah Asif","email":"","orcid":"","institution":"COMSATS Institute of Information Technology - Abbottabad Campus","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Misbah","middleName":"","lastName":"Asif","suffix":""},{"id":29622268,"identity":"459dda26-7b31-4626-bb2f-dc16e2e89f26","order_by":1,"name":"Hasnain 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This study deals with the sensitivity of graphdiyne nanoflake (GDY) towards the uric acid (UA) within the density functional framework. The uric acid is allowed to interact with graphdiyne nanoflake from all the possible orientations. Based on these interacting geometries, the complexes are differentiated with naming \u003cem\u003ei.e\u003c/em\u003e., UA1@GDY, UA2@GDY, UA3@GDY and UA4@GDY (Figure 1). The essence of interface interactions of UA on GDY is derived by computing geometric, energetic, electronic and optical properties. The adsorbing affinity of complexes is evaluated at ωB97XD/6-31+G(d,p) level of theory. The stabilities of the complexes are quantified through the interaction energies (E\u003csub\u003eint\u003c/sub\u003e) with reasonable accuracy. The calculated E\u003csub\u003eint\u003c/sub\u003e of the UA1@GDY, UA2@GDY, UA3@GDY and UA4@GDY complexes are -31.13, -25.87, -20.59 and -16.54 kcal/mol, respectively. 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