Abstract
Density functional theory Dmol3 was employed to optimize a series of [60] and [70] fulleropyrrolidine derivatives. A comparative study showed that the difference of optimized geometrical structure between [60] and [70] fulleropyrrolidine derivatives with same substituent group was a little. The HOMO of fulleropyrrolidine derivatives with the same substituent group apart from C60-D and C70-D mainly focused on the same position, furthermore, the HOMO hardly focused on the pyrrolidine. However, the LUMO of all fulleropyrrolidine derivatives focused on the fullerene. Similarly, apart from C60-D and C70-D, the value of Δ E of [70] fulleropyrrolidine derivatives was larger than that of [60] fulleropyrrolidine derivatives.
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