吸电子基团对60富勒烯吡咯烷空间结构的理论研究

摘要

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AE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 [60]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 [60] 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 [60] fullerene pyrrolidine derivatives was as follows:NO2＞OH ＞OCH3.