N-甲基-2-(4-醛基苯基)-3,4-C_(60)吡咯烷衍生物的合成及量子化学计算

Synthesis of N-methyl-2-(4-formylphenyl)-3,4- pyrrolidine and Its Quantum Chemical Calculation

设计合成了一种新的C60吡咯烷衍生物:N-甲基-2-(4-醛基苯基)-3,4-富勒烯吡咯烷(C70H11NO),以FTIR、UV-Vis1、H-NMR1、3C-NMR、ESI-MS进行了表征,运用Gaussian 98量子化学程序包,采用B3LYP密度泛函的方法,在3-21G水平上对分子的几何构型进行了优化,在优化的基础上用INDO/CI的方法计算了化合物的电子光谱.结果表明,吡咯环的引入导致HOMO与LUMO间的能级差减小,C60母体与加成基团之间存在分子内电荷转移.计算所得电子光谱值与实验结果基本吻合.

N-methyl-2-（4-formylphenyl）-3,4-[60] pyrrolidine C70H11NO has been synthesized. The molecular structure was identified and characterized by ^1H-NMR, ^13C-NMR, ESI-MS, FTIR, UV-vis and elemental analysis. The electronic spectrum of C70H11NO was studied by using INDO/CI method on the basis of the optimized geometries with B3LYP method. The results indieated the HOMO-LUMO energy gaps of the title compound were lower than that of C60. There existed the intramolecular electron transfer from the additional section to C60 moiety. The obtained results are consistent with those of the experiment in general.