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Light-driven rotary molecular motors without point chirality: a minimal design
Linköping University, Department of Physics, Chemistry and Biology, Bioinformatics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Bioinformatics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Bioinformatics. Linköping University, Faculty of Science & Engineering.
2017 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 19, no 10, p. 6952-6956Article in journal (Refereed) Published
Abstract [en]

A fundamental requirement for achieving photoinduced unidirectional rotary motion about an olefinic bond in a molecular motor is that the potential energy surface of the excited state is asymmetric with respect to clockwise and counterclockwise rotations. In most available light-driven rotary molecular motors, such asymmetry is guaranteed by the presence of a stereocenter. Here, we present non-adiabatic molecular dynamics simulations based on multi-configurational quantum chemistry to demonstrate that this chiral feature is not essential for inducing unidirectional rotary motion in molecules that incorporate a cyclohexenylidene moiety into a protonated Schiff-base framework. Rather, the simulations show that it is possible to exploit the intrinsic asymmetry of the puckered cyclohexenylidene to control the direction of photoinduced rotation.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY , 2017. Vol. 19, no 10, p. 6952-6956
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-136891DOI: 10.1039/c6cp08484bISI: 000396148600005PubMedID: 28239700OAI: oai:DiVA.org:liu-136891DiVA, id: diva2:1092062
Note

Funding Agencies|Swedish Research Council [621-2011-4353]; Olle Engkvist Foundation [2014/734]; Carl Trygger Foundation [CTS 15:134]; Linkoping University

Available from: 2017-04-29 Created: 2017-04-29 Last updated: 2017-05-04

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