高等学校化学学报

高等学校化学学报 ›› 1998, Vol. 19 ›› Issue (10): 1623.

• 论文 • 上一篇    下一篇

C60亮氨酸衍生物的合成及其理论研究

陈中方1, 潘荫明1, 马克勤1, 栗方星1, 王海翔1, 赵学庄1, 唐敖庆2, 封继康2   

  1. 1. 南开大学化学系, 天津, 300071;
    2. 吉林大学理论化学研究所, 长春, 130023
  • 收稿日期:1997-09-28 出版日期:1998-10-24 发布日期:1998-10-24
  • 通讯作者: 赵学庄
  • 作者简介:陈中方,男,26岁,博士研究生.
  • 基金资助:

    国家自然科学基金(批准号:29773022)资助课题.

Synthesis of C60-Lucine Derivative C66NH13 and Its Theoretical Studies

CHEN Zhong-Fang1, PAN Yin-Ming1, MA Ke-Qin1, LI Fang-Xing1, WANG Hai-Xiang1, ZHAO Xue-Zhuang1, Tang Ao-Qing2, Feng Ji-Kang2   

  1. 1. Department of Chemistry, Nankai University, Tianjin, 300071;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1997-09-28 Online:1998-10-24 Published:1998-10-24

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摘要： 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.

关键词: C60亮氨酸衍生物, AM1, INDO/CI, UV-Vis光谱

Abstract: 1,3-Dipolar cycloaddition of azomethine ylide prepared via the reaction between lucine and aldehyde to C60 gave rise to a new C60-pyrrolidine derivative C66 NH13. The molecular structure was identified and characterized by FTIR, UV Vis, 1H NMR, LD TOFMSand 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 C1 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.

Key words: C60 lucine derivative, AM1, INDO/CI, UV Vis spectra

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