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A Straightforward Route to Aromatic Excited States in Molecular Motors that Improves Photochemical Efficiency
Linköpings universitet, Institutionen för fysik, kemi och biologi, Bioinformatik. Linköpings universitet, Tekniska fakulteten. (Theoretical Chemistry)
Linköpings universitet, Institutionen för fysik, kemi och biologi, Bioinformatik. Linköpings universitet, Tekniska fakulteten. (Theoretical Chemistry)
Linköpings universitet, Institutionen för fysik, kemi och biologi, Bioinformatik. Linköpings universitet, Tekniska fakulteten. (Theoretical Chemistry)
2019 (engelsk)Inngår i: ChemPhotoChem, E-ISSN 2367-0932, Vol. 3, nr 6, s. 450-460Artikkel i tidsskrift (Fagfellevurdert) 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. 

sted, utgiver, år, opplag, sider
Weinheim, Germany: Wiley-VCH Verlagsgesellschaft, 2019. Vol. 3, nr 6, s. 450-460
Emneord [en]
Aromaticity, Donor-acceptor systems, Molecular devices, Molecular dynamics, Quantum yields
HSV kategori
Identifikatorer
URN: urn:nbn:se:liu:diva-156236DOI: 10.1002/cptc.201800268ISI: 000471720500023OAI: oai:DiVA.org:liu-156236DiVA, id: diva2:1303131
Forskningsfinansiär
Swedish Research Council, 621-2011-4353Olle Engkvists stiftelse, 2014/734 and 184-568
Merknad

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

Tilgjengelig fra: 2019-04-08 Laget: 2019-04-08 Sist oppdatert: 2022-07-26bibliografisk kontrollert

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Wang, JunOruganti, BaswanthDurbeej, Bo

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