Laser-operated chiral molecular switch: quantum simulations for the controlled transformation between achiral and chiral atropisomers

We report quantum dynamical simulations for the laser controlled isomerization of 1-(2-cis-fluoroethenyl)-2-fluorobenzene based on one-dimensional electronic ground and excited state potentials obtained from (TD)DFT calculations. 1-(2-cis-fluoroethenyl)-2-fluorobenzene supports two chiral and one achiral atropisomers, the latter being the most stable isomer at room temperature. Using a linearly polarized IR laser pulse the molecule is excited to an internal rotation around its chiral axis, i.e. around the C–C single bond between phenyl ring and ethenyl group, changing the molecular chirality. A second linearly polarized laser pulse stops the torsion to prepare the desired enantiomeric form of the molecule. This laser control allows the selective switching between the achiral and either the left- or right-handed form of the molecule. Once the chirality is “switched on” linearly polarized UV laser pulses allow the selective change of the chirality using the electronic excited state as intermediate state.