取代基位置对羟基[60]富勒烯吡咯烷衍生物空间结构的影响

Effect of Substituent Position on Geometrical Structure of Hydroxy [60] Fullerene Pyrrolidine Derivatives

为进一步认识羟基[60]富勒烯吡咯烷衍生物的空间结构,借助密度泛函考察了羟基取代位置和取代基数量对羟基[60]富勒烯吡咯烷衍生物空间结构的影响。结果显示,5种羟基[60]富勒烯吡咯烷衍生物的LUMO均集中在[60]富勒烯上,羟基出现在邻位时其衍生物的LUMO和HOMO能量差ΔE最小,而羟基在间位时其ΔE最大。吡咯烷键长和键角并不随羟基数量的增加而呈规律性的变化,但羟基取代基位置对吡咯烷键长和键角的影响由大到小的顺序是:对位、间位、邻位。

In order to confirm the geometrical structure of hydroxy [60] fullerene pyrrolidine derivatives, geo- metrical structure of hydroxy 1-60] fullerene pyrrolidine derivatives were investigated by DFT. The results show that LUMO of the five hydroxy [60] fullerene pyrrolidine derivatives focus on [60] fullerene, and the energy gap value be- tween LUMO and HOMO of [60] fullerene pyrrolidine derivatives with 2-hydroxy is the smallest, and the value of [60] fullerene pyrrolidine derivatives with 3-hydroxy is the largest. The bond length and angle of pyrrolidine of the five hydroxy [60] fullerene derivatives do not increase with increasing hydroxyl amount. However, the influence of substituent position on bond length and angle of pyrrolidine from strong to weak is as follows： para-position, meta- position, ortho-position.