4(3IP)BC Iodinated Coumarin Derivative Dipole Moments by a Solvatochromic Shift Method and DFT Approach

4(3IP)BC Iodinated Coumarin Derivative Dipole Moments by a Solvatochromic Shift Method and DFT 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 4(3IP)BC Iodinated Coumarin Derivative Dipole Moments by a Solvatochromic Shift Method and DFT Approach Manjula katageri, Srinath More, Shivaleela B, Sulochana Devar, and 1 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7030808/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 Iodinated coumarin derivative 4(3-Iodo-phenoxymethyl)-benzo[h]-chromen-2-one [4(3IP)BC] biologically active molecule was synthesized and studied in the effect of pure solvents in ambient conditions. Computing µ e dipole moment of state of excitement and state of ground µ g with Lippert, Bakhshiev, and Kawaski-Chamma-Vialet equations were carried out in pure alcohol and general solvents by the solvatochromic shift method. The dipole moment change was determined through the polarity of solvent of Reichardt microscopic. A computational study was performed with the Gaussian 16W program. The CAM-DFT/B3LY approach was used to perform optimization geometry. In experimental and theoretical concepts, the moments of dipole of molecule in excited states were greater than that of ground state. The photophysical properties studied for intermolecular charge transfer, UV visible spectra with different solvents and the NLO parameters of 4(3IP)BC molecule for nonlinear optical property. Iodine-based Coumarin derivatives have many more applications in cancer therapy. Coumarin derivatives Dipole moment Stokes shift Density Function Theory (DFT) Nonlinear optical properties (NLO) 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-7030808","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":490056322,"identity":"5f2628d9-b329-4039-b6b6-8fdbd48f11e8","order_by":0,"name":"Manjula katageri","email":"data:image/png;base64,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","orcid":"","institution":"Gulbarga University","correspondingAuthor":true,"prefix":"","firstName":"Manjula","middleName":"","lastName":"katageri","suffix":""},{"id":490056323,"identity":"3aa7a6d1-971c-4bf5-af1e-b7f58beceb02","order_by":1,"name":"Srinath More","email":"","orcid":"","institution":"Gulbarga University","correspondingAuthor":false,"prefix":"","firstName":"Srinath","middleName":"","lastName":"More","suffix":""},{"id":490056324,"identity":"748a43e6-8ed1-4841-8a60-2e11d005dfaf","order_by":2,"name":"Shivaleela B","email":"","orcid":"","institution":"Gulbarga University","correspondingAuthor":false,"prefix":"","firstName":"Shivaleela","middleName":"","lastName":"B","suffix":""},{"id":490056325,"identity":"630cd0d0-f9e6-4c27-8cdf-bb79563227f1","order_by":3,"name":"Sulochana Devar","email":"","orcid":"","institution":"Gulbarga University","correspondingAuthor":false,"prefix":"","firstName":"Sulochana","middleName":"","lastName":"Devar","suffix":""},{"id":490056326,"identity":"50534710-de62-4ecb-83d9-45ee7d397734","order_by":4,"name":"S. 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Computing \u0026micro;\u003csub\u003ee\u003c/sub\u003e dipole moment of state of excitement and state of ground \u0026micro;\u003csub\u003eg\u003c/sub\u003e with Lippert, Bakhshiev, and Kawaski-Chamma-Vialet equations were carried out in pure alcohol and general solvents by the solvatochromic shift method. The dipole moment change was determined through the polarity of solvent of Reichardt microscopic. A computational study was performed with the Gaussian 16W program. The CAM-DFT/B3LY approach was used to perform optimization geometry. In experimental and theoretical concepts, the moments of dipole of molecule in excited states were greater than that of ground state. The photophysical properties studied for intermolecular charge transfer, UV visible spectra with different solvents and the NLO parameters of 4(3IP)BC molecule for nonlinear optical property. 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