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Molecular Motors with High Quantum Efficiency and Visible-Light Responsiveness: Meeting Two Challenges in One Design
Linköping University, Department of Physics, Chemistry and Biology, Bioinformatics. Linköping University, Faculty of Science & Engineering. (Theoretical Chemistry)
Linköping University, Department of Physics, Chemistry and Biology, Bioinformatics. Linköping University, Faculty of Science & Engineering. (Theoretical Chemistry)
2019 (English)In: Computational and Theoretical Chemistry, ISSN 2210-271X, E-ISSN 2210-2728, Vol. 1148, p. 27-32Article in journal (Refereed) Published
Abstract [en]

The development of light-driven rotary molecular motors is guided by a number of key goals regarding performance and applicability. While a variety of approaches to achieve high quantum yields for small UV-driven motors have been discovered, such as incorporating a protonated or alkylated nitrogen Schiff base, less progress has been made toward the goal to power molecular motors with nondestructive visible light, which will facilitate their future usage in radiation-sensitive environments. Here, we present non-adiabatic molecular dynamics simulations based on multiconfigurational quantum chemistry to demonstrate that Schiff-base motors can maintain high quantum yields also when their conjugated systems are sufficiently large for them to rather be driven by visible light. In particular, we show that a visible-light responsive Schiff-base motor featuring dihydropyridinium and cyclopentenylidene motifs achieves quantum yields of almost 70% for each of the two photoisomerizations that underlie its rotary motion.

Place, publisher, year, edition, pages
Elsevier, 2019. Vol. 1148, p. 27-32
Keywords [en]
Molecular devices, Rotary motion, Quantum yield, Visible light, Molecular dynamics
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:liu:diva-153586DOI: 10.1016/j.comptc.2018.12.012ISI: 000458595400004OAI: oai:DiVA.org:liu-153586DiVA, id: diva2:1273397
Funder
Swedish Research Council, 621-2011-4353Stiftelsen Olle Engkvist Byggmästare, 2014/734 and 184-568Carl Tryggers foundation , CTS 15:134Available from: 2018-12-20 Created: 2018-12-20 Last updated: 2019-03-25

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The full text will be freely available from 2020-12-17 13:01
Available from 2020-12-17 13:01

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CiteExportLink to record
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Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
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