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Unidirectional Rotary Motion in Isotopically Chiral Molecular Motors: A Computational Analysis
Linköping University, Department of Physics, Chemistry and Biology, Bioinformatics. Linköping University, Faculty of Science & Engineering. Univ Girona, Spain. (Theoretical Chemistry)
Department of Chemistry and Biomedical Sciences, Faculty of Health and Life Sciences, Linnaeus University.
Linköping University, Department of Physics, Chemistry and Biology, Bioinformatics. Linköping University, Faculty of Science & Engineering. (Theoretical Chemistry)ORCID iD: 0000-0001-5847-1196
2020 (English)In: Organic Letters, ISSN 1523-7060, E-ISSN 1523-7052, Vol. 22, no 18, p. 7113-7117Article in journal (Refereed) Published
Abstract [en]

Molecular dynamics simulations are performed to explore if isotopic chirality can induce unidirectional rotary motion in molecular motors operated through double-bond photoisomerizations. Using a high-quantum yield motor featuring a chemically asymmetric carbon atom as reference, it is found that isotopically chiral counterparts of this motor sustain such motion almost equally well. Overall, the study reveals a previously unexplored role for isotopic chirality in the design of rotary molecular motors.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2020. Vol. 22, no 18, p. 7113-7117
Keywords [en]
Chirality, Isotope effects, Molecular motors, Photoisomerization, Aromaticity, Molecular dynamics simulations, Quantum chemical calculations
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:liu:diva-168475DOI: 10.1021/acs.orglett.0c02436ISI: 000574921100013PubMedID: 32822192OAI: oai:DiVA.org:liu-168475DiVA, id: diva2:1460703
Funder
Swedish Research Council, 2019-03664Olle Engkvists stiftelse, 184-568 and 204-0183
Note

Funding Agencies|Olle Engkvist Foundation [184-568, 204-0183]; Swedish Research CouncilSwedish Research Council [2019-03664]

Available from: 2020-08-24 Created: 2020-08-24 Last updated: 2022-01-18Bibliographically approved

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