We have investigated energetic, geometric, electronic, and field emission properties of three recently synthesized fulleropyrrolidines based on the density functional theory method B3LYP/6-31G(d). Fulleropyrrolidines show higher conductivity, and solubility in water, and smaller work function in comparison with the pristine C 60 fullerene. The functionalization of C 60 with different pyrrolidines containing 3NH 2 , NO, or NO 2 groups transforms it to an n-type semiconductor. The functionalization can also dramatically enhance the electrophilicity of the C 60 about 23–37%. Moreover, it should be mentioned that the work function is mainly influenced by the pyrrolidine containing 3NO 2 group whereas the conductivity is largely affected by the one containing 3NH 2 functionality.