First principles prediction of wavelength-dependent isomerization quantum yields of a second-generation molecular nanomotor

Second-generation molecular nanomotors are gaining popularity within the biomedical field and intense research is being conducted to increase their efficiency for light-induced ultrafast photoisomerization. A key requirement for designing efficient molecular nanomotors is ensuring unidirectional rotation during isomerization and thermal helix inversion. Here, we used non-adiabatic trajectory surface hopping molecular dynamics based on TDDFT to study the excited state dynamics of the stable M- and metastable P-conformers of a second-generation Feringa-type molecular nanomotor. From the trajectories, we computed quantum yields for clockwise and anti-clockwise photoisomerization. Results show that the helicity of the initial structure dictates the