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A Straightforward Route to Aromatic Excited States in Molecular Motors that Improves Photochemical Efficiency
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)
Linköping University, Department of Physics, Chemistry and Biology, Bioinformatics. Linköping University, Faculty of Science & Engineering. (Theoretical Chemistry)
2019 (English)In: ChemPhotoChem, ISSN 2367-0932, Vol. 3, no 6, p. 450-460Article in journal (Refereed) Published
Abstract [en]

The many successful efforts to optimize the thermal steps that are part of the reaction cycles of most light-driven rotary molecular motors have not been followed by studies providing a similarly detailed understanding of how the efficiency of the photochemical steps that actually power the motors can be improved. Against this background, we herein use computational methods to investigate the merits of an approach to increase the quantum yields of E/Z-photoisomerization-based motors by enabling one of their two moieties to become aromatic in the photoactive excited state. Through quantum chemical calculations, a straightforward route to excited states of this type is found for motors where one moiety can be transformed into an aromatic anion by an electron donor at the other moiety. Furthermore, through molecular dynamics simulations, motors operated in such excited states are indeed predicted to be much more efficient than similar motors operated in the absence of excited-state aromaticity. 

Place, publisher, year, edition, pages
Weinheim, Germany: Wiley-VCH Verlagsgesellschaft, 2019. Vol. 3, no 6, p. 450-460
Keywords [en]
Aromaticity, Donor-acceptor systems, Molecular devices, Molecular dynamics, Quantum yields
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:liu:diva-156236DOI: 10.1002/cptc.201800268ISI: 000471720500023OAI: oai:DiVA.org:liu-156236DiVA, id: diva2:1303131
Funder
Swedish Research Council, 621-2011-4353Stiftelsen Olle Engkvist Byggmästare, 2014/734 and 184-568
Note

Funding agencies:  Swedish Research Council [621-2011-4353]; Olle Engkvist Foundation [2014/734, 184-568]; Linkoping University

Available from: 2019-04-08 Created: 2019-04-08 Last updated: 2019-07-18Bibliographically approved

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Wang, JunOruganti, BaswanthDurbeej, Bo

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