A Predictive Screening Tool to Evaluate the Efficiency of Z/E Photoisomerizable Molecular Switches

A Predictive Screening Tool to Evaluate the Efficiency of Z/E Photoisomerizable Molecular Switches | 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 Article A Predictive Screening Tool to Evaluate the Efficiency of Z/E Photoisomerizable Molecular Switches Marco Marazzi, Cristina Garcia-Iriepa, Luis Manuel Frutos This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4316640/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 10 Oct, 2024 Read the published version in Communications Physics → Version 1 posted You are reading this latest preprint version Abstract The evaluation of the Z / E photoisomerization efficiency is an essential task to design novel photoactive molecular devices based on this type of photoreactivity. In this study, a predictive tool to screen the photoinduced Z / E isomerization efficiency of molecular switches is presented, based on three key properties: i ) structure of the ground state minimum, ii ) nature of the electronic transition populating the optically bright state, and iii ) the presence of crossings between the optically bright state and the one lower in energy. Our methodology allows to calculate these properties by few and computationally affordable calculations, enabling the computational screening of large sets of potential photoswitches. After presenting the formal aspects, the tool is applied to model systems of paradigmatic classes of photoswitches (retinal, green fluorescent protein, hemithioindigo, chiroptical, and stilbene compounds), including novel derivatives. A comparison with the available experimental data is performed to validate our approach. Physical sciences/Chemistry/Theoretical chemistry/Quantum chemistry Physical sciences/Chemistry/Physical chemistry/Excited states Full Text Additional Declarations There is NO Competing Interest. Cite Share Download PDF Status: Published Journal Publication published 10 Oct, 2024 Read the published version in Communications Physics → 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-4316640","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":294934378,"identity":"4e058aa7-48ef-48b1-a3be-2d9132f3ab43","order_by":0,"name":"Marco Marazzi","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA1klEQVRIie3RMQrCMBiG4T8EOhW6tlNPILQIdZDSqyQU2is4OAQEvUIG8QydCm6BgF0qXYVMpdA54uJo0ckl6uaQZ87L/0EALOvvkRVA9GPS/pyg7RfJbHfutYY6XOyaQfcHGS4AS21KkracBxxUvG8JiWgt4yNzCt+YiMLBLijEgQgyJagSbmIclnTjM8m41zNB9zKrhHczD7u8rlDu54hRJul0BczDLiMOeKRy7o8YyKnMK+kk5qQrkNYrlXKvHK739TKtms1gHPby9hf483vLsizrgwc910uJaq1oxAAAAABJRU5ErkJggg==","orcid":"https://orcid.org/0000-0001-7158-7994","institution":"Universidad de Alcalá","correspondingAuthor":true,"prefix":"","firstName":"Marco","middleName":"","lastName":"Marazzi","suffix":""},{"id":294934379,"identity":"1e41837d-c81c-490d-80b2-3608a733dae1","order_by":1,"name":"Cristina Garcia-Iriepa","email":"","orcid":"","institution":"Universidad de Alcalá","correspondingAuthor":false,"prefix":"","firstName":"Cristina","middleName":"","lastName":"Garcia-Iriepa","suffix":""},{"id":294934381,"identity":"64f41a5b-9bda-4031-8951-3b0913d31f68","order_by":2,"name":"Luis Manuel Frutos","email":"","orcid":"","institution":"","correspondingAuthor":false,"prefix":"","firstName":"Luis","middleName":"Manuel","lastName":"Frutos","suffix":""}],"badges":[],"createdAt":"2024-04-24 08:31:03","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-4316640/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-4316640/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1038/s42005-024-01821-4","type":"published","date":"2024-10-10T04:00:00+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":66304487,"identity":"2ea29224-3834-4363-b7fd-4cd738b6f18a","added_by":"auto","created_at":"2024-10-10 07:09:21","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":669303,"visible":true,"origin":"","legend":"","description":"","filename":"Manuscriptfinal.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4316640/v1_covered_c34b3f17-f66e-478b-a556-708f2d8815f2.pdf"}],"financialInterests":"There is \u003cb\u003eNO\u003c/b\u003e Competing Interest.","formattedTitle":"A Predictive Screening Tool to Evaluate the Efficiency of Z/E Photoisomerizable Molecular Switches","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":true,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"nature-portfolio","isNatureJournal":true,"hasQc":false,"allowDirectSubmit":false,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"","title":"Nature Portfolio","twitterHandle":"","acdcEnabled":false,"dfaEnabled":false,"editorialSystem":"ejp","reportingPortfolio":"","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"","lastPublishedDoi":"10.21203/rs.3.rs-4316640/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-4316640/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe evaluation of the \u003cem\u003eZ\u003c/em\u003e/\u003cem\u003eE\u003c/em\u003e photoisomerization efficiency is an essential task to design novel photoactive molecular devices based on this type of photoreactivity. 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