In this paper, the solvent-dependent photosensitive behaviors of fullerene (C60) were investigated in polar and nonpolar solvents by time-dependent density functional theory (TD-DFT) calculation. Based on the calculated physicochemical parameters on triplet state, it is revealed that excited-state C60 only generates 1O2 via energy transfer in benzene, but can give birth to O2˙− and 1O2 in water via energy transfer and electron transfer, respectively. Considering the fact that electron transfer is more favorable compared with energy transfer in polar biological systems, especially with the presence of electron donors, the O2˙−-generating process will get predominant in physiological systems. These results account well for the experimental observations that O2˙− and ˙OH are primarily responsible for the photoinduced DNA cleavage by C60 under physiological conditions, whereas 1O2 plays a critical role in nonpolar solvents.
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