高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (10): 1583.

• 论文 • 上一篇    下一篇

C2H5C60H的加成产物的结构和光谱性质的量子化学研究

滕启文1, 封继康1, 吴师1, 孙家钟2   

  1. 1. 吉林大学化学系, 长春, 130023;
    2. 吉林大学理论化学研究所, 长春, 130023
  • 收稿日期:1994-10-19 修回日期:1995-04-27 出版日期:1995-10-24 发布日期:1995-10-24
  • 通讯作者: 封继康
  • 作者简介:滕启文,女,32岁,博士,副教授.
  • 基金资助:

    国家自然科学基金;吉林大学理论化学计算国家重点实验室、分子光谱与分子结构开放实验室资助

Quantum Chemical Studies on the Structures and Spectra for the Addition Product C2H5C60H

TENG Qi-Wen1, FENG Ji-Kang1, WU Shi1, SUN Chia-Chong2   

  1. 1. Department of Chemistry, Jilin University, Changchun, 130023;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1994-10-19 Revised:1995-04-27 Online:1995-10-24 Published:1995-10-24

摘要: 用INDO系列方法对C2H5C60H的1,2-加成和1,4-加成两种产物异构体的结构进行了理论研究,结果表明1,2-C2H5C60H具有Cs对称性,1,4-C2H5C60H没有任何对称性,1,2-C2H5C60H的总能量比1,4-C2H5C60H的低。以此优化构型为基础,计算了两种产物异构体的电子吸收光谱,讨论了其光谱红移的原因,同时对产物的NMR谱进行了探讨。

关键词: C2H5C60H, INDO, 电子光谱, NMR谱

Abstract: The INDO series of methods have been used to study the structures for two kinds of isomers, which are 1,2-addition and 1,4-addition of the product C2H5C60H. It is indicated that 1,2-C2H5C60H has the Cs symmetry, but 1,4-C2H5C60H has no symmetries, furthermore the total energy of 1,2-C2H5C60H isomer is lower than that of 1,4-C2H5C60H. The electronic spectra for both the isomers have been calculated based on the optimized geometries and the reason for the red-shift of the spectra has been discussed. Meanwhile the NMR spectra of both the isomers have been explored.

Key words: C2H5C60H, INDO, Electronic spectra, NMR spectra

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