Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative

We present a real-time time-dependent density functional theory (RT-TDDFT) investigation of exciton dynamics in a C60 derivative, including solvent effects in the real-time time-dependent polarizable continuum model (RT-TDPCM). Dynamical simulations are carried out to gauge the ability of solvents to enhance ligand-to-fullerene charge transfer following photoexcitation. Solvent stabilization of charge transfer states and solute–solvent interactions lead to nonintuitive changes in electron–hole dynamics. An amplification factor of 1.5 in the molecular dipole oscillation, a measure of charge transfer, is achieved by inclusion of a time-dependent solvent environment.