C60亮氨酸衍生物的合成及其理论研究

用1,3-偶极环加成方法合成了含吡咯环C₆₀衍生物C₆₆NH₁₃,并以FTIR、UV-Vis、¹HNMR和LD-TOFMS进行表征.用AM1方法对两种可能的加成产物-6,6]和6,5]异构体进行几何构型优化.结果表明,6,6]异构体更稳定.以优化构型为基础,用INDO/CI方法计算两种加成产物的UV谱,结果表明,6,6]异构体的特征吸收与实验值一致.本文对这两种异构体的电子跃迁进行理论指认,并分析了光谱红移的原因.

Synthesis of C60-Lucine Derivative C66NH13 and Its Theoretical Studies

Dipolar cycloaddition of azomethine ylide prepared via the reaction between lucine and aldehyde to C 60 gave rise to a new C 60 pyrrolidine derivative C 66 NH 13 . The molecular structure was identified and characterized by FTIR, UV Vis, 1H NMR, LD TOFMS and elementary analysis. Semiempirical method AM1 was employed to study the structures of the two possible isomers 6,6 and 6,5 isomers. The calculation results indicate that 6,6 isomer is more stable than 6,5 isomer, and both isomers have C 1 symmetry. The electronic spectra of both isomers were caculated based on the optimized geometries, and the calculated spectrum of 6,6 isomer is in good agreement with our experimental results, which also indicates that 6,6 isomer was obtained in our experiment. The reason for red shift of the spectra has also been discussed theoretically.