Enlightenment into physicochemical properties of tetrabutylammonium bromide-based binary Deep Eutectic Solvent: An experimental and computational validation

Enlightenment into physicochemical properties of tetrabutylammonium bromide-based binary Deep Eutectic Solvent: An experimental and computational validation | 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 Enlightenment into physicochemical properties of tetrabutylammonium bromide-based binary Deep Eutectic Solvent: An experimental and computational validation Priyanka Sharma, Yagnik Vora, Ketan Kuperkar, Abhay Sawant This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-5354028/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract Deep eutectic solvents (DESs) rapidly evolve as a prominent class of solvents in various applications as they possess melting points lower than their pure components. The demand for DESs is increasing enormously, so there is a need for novel DESs with upgraded versions. For this, one needs to acquire a better knowledge of DESs by understanding their structure and properties. In this study, the physicochemical properties of the prepared DES based on tetrabutylammonium bromide (TBAB) employed as hydrogen bond acceptor (HBA) and itaconic acid (IA) as hydrogen bond donor (HBD) in a molar ratio of 1:1 have been investigated. The successful synthesis of TBAB: IA was confirmed through characterization methods, including FT-IR spectroscopy, 1 H-NMR spectroscopy, and TGA analysis. Various physicochemical properties, namely density (p), ionic conductivity (k), dynamic viscosity (η), surface tension (γ), refractive index (n D ), and pH of the prepared TBAB: IA- based DES at barometric pressure and temperatures set in order from 293.15 K to 353.15 K at an interval of 10 K is examined. With the increase in temperature, noticeable alterations in the physicochemical properties of the prepared DES have been observed. Furthermore, a computational simulation approach was employed to validate and reveal the interaction involved there in the prepared DES using the GaussView 5.0.9 package for geometry optimization using the DFT- based B3LYP/6-31G method to calculate HOMO/LUMO energy, HOMO-LUMO energy gap (ΔE), dipole moment (μ), and the structural parameters like global hardness (η), global softness (S), electronegativity (χ), and electrophilicity index (w). The bond parameters obtained from geometry optimization reveal the existence of non-bonded interactions. The total energy (T. E.) evaluated the involvement of molecular orbitals, while the synergism of electrophilic and nucleophilic sites between the HBA and HBD was assessed from the molecular electrostatic potential (MEP). Deep eutectic solvents (DESs) physicochemical property molar composition computational simulation Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Posted Version 1 posted 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-5354028","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":372213915,"identity":"76f83780-7c0b-43ff-ae27-fd97051e1886","order_by":0,"name":"Priyanka Sharma","email":"","orcid":"","institution":"Ramniranjan Jhunjhunwala College of Arts, Science, and Commerce","correspondingAuthor":false,"prefix":"","firstName":"Priyanka","middleName":"","lastName":"Sharma","suffix":""},{"id":372213916,"identity":"a5178a76-31cb-4d83-84d2-915d92842edd","order_by":1,"name":"Yagnik Vora","email":"","orcid":"","institution":"Sardar Vallabhbhai National Institute of Technology (SVNIT)","correspondingAuthor":false,"prefix":"","firstName":"Yagnik","middleName":"","lastName":"Vora","suffix":""},{"id":372213917,"identity":"59aa4180-e42e-4a3d-957a-9db15ed08847","order_by":2,"name":"Ketan Kuperkar","email":"","orcid":"","institution":"Sardar Vallabhbhai National Institute of Technology (SVNIT)","correspondingAuthor":false,"prefix":"","firstName":"Ketan","middleName":"","lastName":"Kuperkar","suffix":""},{"id":372213918,"identity":"8c54911c-0cdc-4b68-93cf-84728ee692b9","order_by":3,"name":"Abhay Sawant","email":"data:image/png;base64,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","orcid":"","institution":"Ramniranjan Jhunjhunwala College of Arts, Science, and Commerce","correspondingAuthor":true,"prefix":"","firstName":"Abhay","middleName":"","lastName":"Sawant","suffix":""}],"badges":[],"createdAt":"2024-10-29 11:53:10","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-5354028/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-5354028/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":71989147,"identity":"2db3eb3f-3c38-487c-b0dd-f64373d5e7eb","added_by":"auto","created_at":"2024-12-20 11:31:55","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":875038,"visible":true,"origin":"","legend":"","description":"","filename":"FinalTBABIADESSpringer.pdf","url":"https://assets-eu.researchsquare.com/files/rs-5354028/v1_covered_020dc997-fdc8-4a3b-8350-87db448be4c3.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Enlightenment into physicochemical properties of tetrabutylammonium bromide-based binary Deep Eutectic Solvent: An experimental and computational validation","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":true,"highlight":"","institution":"","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"Deep eutectic solvents (DESs), physicochemical property, molar composition, computational simulation","lastPublishedDoi":"10.21203/rs.3.rs-5354028/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-5354028/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eDeep eutectic solvents (DESs) rapidly evolve as a prominent class of solvents in various applications as they possess melting points lower than their pure components. The demand for DESs is increasing enormously, so there is a need for novel DESs with upgraded versions. For this, one needs to acquire a better knowledge of DESs by understanding their structure and properties. In this study, the physicochemical properties of the prepared DES \u003cem\u003ebased\u003c/em\u003e on tetrabutylammonium bromide (TBAB) employed as hydrogen bond acceptor (HBA) and itaconic acid (IA) as hydrogen bond donor (HBD) in a molar ratio of 1:1 have been investigated. The successful synthesis of TBAB: IA was confirmed through characterization methods, including FT-IR spectroscopy, \u003csup\u003e1\u003c/sup\u003eH-NMR spectroscopy, and TGA analysis. Various physicochemical properties, namely density (p), ionic conductivity (k), dynamic viscosity (η), surface tension (γ), refractive index (n\u003csub\u003eD\u003c/sub\u003e), and pH of the prepared TBAB: IA-\u003cem\u003ebased\u003c/em\u003e DES at barometric pressure and temperatures set in order from 293.15 K to 353.15 K at an interval of 10 K is examined. With the increase in temperature, noticeable alterations in the physicochemical properties of the prepared DES have been observed. Furthermore, a computational simulation approach was employed to validate and reveal the interaction involved there in the prepared DES using the GaussView 5.0.9 package for geometry optimization using the DFT-\u003cem\u003ebased\u003c/em\u003e B3LYP/6-31G method to calculate HOMO/LUMO energy, HOMO-LUMO energy gap (ΔE), dipole moment (μ), and the structural parameters like global hardness (η), global softness (S), electronegativity (χ), and electrophilicity index (w). The bond parameters obtained from geometry optimization reveal the existence of non-bonded interactions. The total energy (T. E.) evaluated the involvement of molecular orbitals, while the synergism of electrophilic and nucleophilic sites between the HBA and HBD was assessed from the molecular electrostatic potential (MEP).\u003c/p\u003e","manuscriptTitle":"Enlightenment into physicochemical properties of tetrabutylammonium bromide-based binary Deep Eutectic Solvent: An experimental and computational validation","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2024-11-11 07:29:49","doi":"10.21203/rs.3.rs-5354028/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"13322be1-9490-4b35-be04-428feb8d90e9","owner":[],"postedDate":"November 11th, 2024","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2024-12-20T11:23:46+00:00","versionOfRecord":[],"versionCreatedAt":"2024-11-11 07:29:49","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-5354028","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-5354028","identity":"rs-5354028","version":["v1"]},"buildId":"qtupq5eGEP_6zYnWcrvyt","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}