吸电子基团对[60]富勒烯吡咯烷空间结构的理论研究

Study on structure of fullerene pyrrolidine with electron withdrawing group

借助密度泛函量子力学程序对硝基、甲氧基和羟基3种吸电子基团对[60]富勒烯吡咯烷空间结构的影响进行了研究。结果表明,结构优化后的[60]富勒烯吡咯烷衍生物的LUMO与HOMO能量差ΔE并不随基团吸电子能力的增强而增加,吸电子基团对[60]富勒烯衍生物吡咯烷键长和键角的影响大小为NO2>OH>OCH3。

Geometric structures of fullerene pyrrolidine derivatives which were connected with electron withdrawing group including nitro,methoxy and hydroxy,were optimized by DFT.The results showed the energy gap between LUMO and HOMO of fullerene pyrrolidine derivatives did not increase with increasing electron withdrawing ability of group.The influence of electron withdrawing group on bond length and bond angle of fullerene pyrrolidine derivatives was as follows：NO2OHOCH3.