Solvatochromic and computational study of ground state and excited state dipole moments of coumarin dyes in polar and non-polar solvent environments

Solvatochromic and computational study of ground state and excited state dipole moments of coumarin dyes in polar and non-polar solvent environments | 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 Solvatochromic and computational study of ground state and excited state dipole moments of coumarin dyes in polar and non-polar solvent environments Geethanjali HS, Nagasree G, Nagaraja D, Chaluvaraju BV, Raghavendra UP This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7464888/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 The solvent effect on the photophysical properties of two coumarin derivatives 4-Hydroxy-3-nitrocoumarin (C1) and 3-(Bromoacetyl)coumarin (C2) is examined using UV-VIS and fluorescence spectroscopic procedure in polar and non-polar solvent environments. Lippert, Bakhshiev and Kawaski-Chamma-Viallet correlations were evoked for the calculation of their excited state dipole moments as well as change in the dipole moment. Meanwhile Reichardt’s microscopic solvent polarity parameter \(\:{E}_{T}^{N}\) is also used for the same. The ground state dipole moment is evaluated using Gaussian 16 program and geometry optimization using DFT method at 6–311 + + G (d, p)/B3LYP. The excited state dipole moments of both the compounds calculated from different equations are found to be higher than that of ground state indicating the intra molecular charge transfer (ICT) and twisted intra molecular charge transfer (TICT) in their emitting singlet states Coumarin derivatives Solvatochromism Dipole moments Gaussian studies 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-7464888","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":513101117,"identity":"dcb792f1-c665-43f8-812f-c62603ecd507","order_by":0,"name":"Geethanjali HS","email":"data:image/png;base64,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","orcid":"","institution":"Bangalore Institute of Technology","correspondingAuthor":true,"prefix":"","firstName":"Geethanjali","middleName":"","lastName":"HS","suffix":""},{"id":513101120,"identity":"670e05d3-2e30-4b13-8d5f-d199b19ad466","order_by":1,"name":"Nagasree G","email":"","orcid":"","institution":"City Engineering College","correspondingAuthor":false,"prefix":"","firstName":"Nagasree","middleName":"","lastName":"G","suffix":""},{"id":513101122,"identity":"632266f9-4113-4a8b-a173-1aabd22213a6","order_by":2,"name":"Nagaraja D","email":"","orcid":"","institution":"Bangalore Institute of Technology","correspondingAuthor":false,"prefix":"","firstName":"Nagaraja","middleName":"","lastName":"D","suffix":""},{"id":513101123,"identity":"be779cb0-bd11-438e-a517-7b9887cb3205","order_by":3,"name":"Chaluvaraju BV","email":"","orcid":"","institution":"Bangalore Institute of Technology","correspondingAuthor":false,"prefix":"","firstName":"Chaluvaraju","middleName":"","lastName":"BV","suffix":""},{"id":513101125,"identity":"ca72e2bf-bd25-403a-9b52-2de4b1e9f393","order_by":4,"name":"Raghavendra UP","email":"","orcid":"","institution":"Bangalore Institute of Technology","correspondingAuthor":false,"prefix":"","firstName":"Raghavendra","middleName":"","lastName":"UP","suffix":""}],"badges":[],"createdAt":"2025-08-26 16:23:22","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-7464888/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-7464888/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":92410177,"identity":"670fb59e-b70c-443e-8118-4faa065ba0fc","added_by":"auto","created_at":"2025-09-29 12:09:03","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":684257,"visible":true,"origin":"","legend":"","description":"","filename":"1.ManuscriptDipolemoment.pdf","url":"https://assets-eu.researchsquare.com/files/rs-7464888/v1_covered_b48c0936-b832-4a90-a2bd-51f33ffff423.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Solvatochromic and computational study of ground state and excited state dipole moments of coumarin dyes in polar and non-polar solvent environments","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":"Coumarin derivatives, Solvatochromism, Dipole moments, Gaussian studies","lastPublishedDoi":"10.21203/rs.3.rs-7464888/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-7464888/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe solvent effect on the photophysical properties of two coumarin derivatives 4-Hydroxy-3-nitrocoumarin (C1) and 3-(Bromoacetyl)coumarin (C2) is examined using UV-VIS and fluorescence spectroscopic procedure in polar and non-polar solvent environments. Lippert, Bakhshiev and Kawaski-Chamma-Viallet correlations were evoked for the calculation of their excited state dipole moments as well as change in the dipole moment. Meanwhile Reichardt\u0026rsquo;s microscopic solvent polarity parameter \u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\:{E}_{T}^{N}\\)\u003c/span\u003e\u003c/span\u003e is also used for the same. The ground state dipole moment is evaluated using Gaussian 16 program and geometry optimization using DFT method at 6\u0026ndash;311\u0026thinsp;+\u0026thinsp;+\u0026thinsp;G (d, p)/B3LYP. The excited state dipole moments of both the compounds calculated from different equations are found to be higher than that of ground state indicating the intra molecular charge transfer (ICT) and twisted intra molecular charge transfer (TICT) in their emitting singlet states\u003c/p\u003e","manuscriptTitle":"Solvatochromic and computational study of ground state and excited state dipole moments of coumarin dyes in polar and non-polar solvent environments","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-09-15 13:57:14","doi":"10.21203/rs.3.rs-7464888/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":"795c2c52-f0df-4b8c-9fff-ba88eee269b9","owner":[],"postedDate":"September 15th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2025-09-29T12:08:47+00:00","versionOfRecord":[],"versionCreatedAt":"2025-09-15 13:57:14","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-7464888","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-7464888","identity":"rs-7464888","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}