C_(60)吡咯烷衍生物的合成及其理论研究

Synthesis of C_(60)-pyrrolidine Derivative C_(72)H_(17)NO_2 and Its Theoretical Studies

通过 1,3 偶极环加成方法合成了一种新的C60 吡咯烷衍生物C72 H17NO2 ,并以FTIR、元素分析、1HNMR、13 CNMR、UV Vis进行了表征,测定了产物的循环伏安图.用量子化学半经验AM1及INDO/CI方法研究了产物的结构和光谱性质,以全自由度优化几何构型为基础,计算了化合物的电子光谱,在 435.9nm出现了非C60 的特征吸收峰,结果与实验值一致.本文对电子的跃迁进行理论指认,并分析了光谱红移的原因.

Dipolar cycloaddition of azomethine ylide prepared via the reaction between valine and vamillin to C 60 rise to new C 60 pyrrolidine derivative C 72 H 17 NO 2 . The molecular structure was identified and characterized by FTIR, UV Vis, 1H -NMR, 13 C-NMR and elementary analysis. The electrochemical properties of the compound have been studied by cyclic voltammetry. The electronic spectra of C 60 pyrrolidine derivatives were studied by using INDO/CI method on the basis of the optimized geometrics with AM1 method. It was shown that the exception of the absorption beyond 435.9?nm. The results are in good accordance with the experiment value. The reason for red shift of the spectra has also been discussed theoretically.