Impact of solvation on the photoisomerisation dynamics of a photon-only rotary molecular motor

Impact of solvation on the photoisomerisation dynamics of a photon-only rotary molecular motor | 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 Impact of solvation on the photoisomerisation dynamics of a photon-only rotary molecular motor Michael Filatov(Gulak), Marco Paolino, Danil Kaliakin, Massimo Olivucci, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4001905/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 05 Jul, 2024 Read the published version in Communications Physics → Version 1 posted You are reading this latest preprint version Abstract Multiscale nonadiabatic molecular dynamics simulations of the working cycle of a 2-stroke photon-only light-driven molecular rotary motor are presented. The simulations, which produced data consistent with the available transient spectroscopy measurements, predict a considerable decrease in the isomerisation quantum yield in methanol solution with respect to the gas-phase. The origin of the decrease is traced back to the ability of the motor to establish hydrogen bonds with solvent molecules. The analysis suggests that a modified motor molecule with a reduced ability to form hydrogen bonds will display increased quantum efficiency. The results obtained in the present work help to extend the set of engineering rules for designing light-driven molecular rotary motors. Physical sciences/Chemistry/Theoretical chemistry/Molecular dynamics Physical sciences/Materials science/Nanoscale materials/Molecular machines and motors Full Text Additional Declarations There is NO Competing Interest. Supplementary Files mmtdpmotorSIv01.pdf Supplementary Information: Impact of solvation on the photoisomerisation dynamics of a photon-only rotary molecular motor rs.pdf Reporting Summary Cite Share Download PDF Status: Published Journal Publication published 05 Jul, 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-4001905","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":278745467,"identity":"4cb0e2fe-068d-459b-8fcf-1106f544aafc","order_by":0,"name":"Michael 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