title: Light-driven rotary molecular motors without point chirality: a minimal design.
abstract: 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 multiconfigurational 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.
authors.affiliation: Division of Theoretical Chemistry, IFM, Linköping University, SE-581 83 Linköping, Sweden. bodur@ifm.liu.se.
authors.forename: Jun
authors.initials: J
authors.lastname: Wang
authors.affiliation: Division of Theoretical Chemistry, IFM, Linköping University, SE-581 83 Linköping, Sweden. bodur@ifm.liu.se.
authors.forename: Baswanth
authors.initials: B
authors.lastname: Oruganti
authors.affiliation: Division of Theoretical Chemistry, IFM, Linköping University, SE-581 83 Linköping, Sweden. bodur@ifm.liu.se.
authors.forename: Bo
authors.identifier: http://orcid.org/0000-0001-5847-1196
authors.initials: B
authors.lastname: Durbeej