高等学校化学学报

高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (5): 786.

• 论文 • 上一篇    下一篇

C60NH2+的构型研究及其电子光谱和NMR谱的理论预测

封继康1, 滕启文1, 孙家锺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:1994-08-23 修回日期:1994-12-26 出版日期:1995-05-24 发布日期:1995-05-24
  • 通讯作者: 封继康,男,56岁,教授,博士导师.
  • 作者简介:封继康,男,56岁,教授,博士导师.
  • 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

The Structure of C60NH2+and a Theoretical Prediction ofIts Electronic and NMR Spectra

FENG Ji-Kang1, TENG Qi-Wen1, SUN Jia-Chong2   

  1. 1. Department of Chemistry, Jilin University, Changchun, 130023;
    2. Institute of Theoretical Chemistry. Jilin University, Changchun, 130023
  • Received:1994-08-23 Revised:1994-12-26 Online:1995-05-24 Published:1995-05-24

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摘要： 用INDO系列方法研究C60NH2+的2种构型,一是NH2+加在2个六元环之间的键上,为C2v构型,另一个是NH2+加在五元环和六元环之间的键上,为Cs构型,计算表明,C60NH2+的稳定构型应是C2v,且该C2v异构体有质子化的环乙亚胺结构(桥C15-C30为0.1520nm,键序为0.9097).同时计算了C60NH2+2种构型的电子吸收光谱,讨论了其NMR谱,属于理论预测性质。

关键词: C60NH2+(C2v), C60NH2+(Cs), 电子光谱, INDO

Abstract: The INDOseries methods are used to study the two structures of C60NH2+:one is C2v geometry with a bridging NH2+across the bond between two fused six-membered rings in C60; another is Cs geometry with a bridging CH2 across the bond between a five-and a six membered rings. From the calculated results, including the total energy, LUMO-HOMO gap, the most stable isomer of C60NH2+should be the C2v geometry. Our calculations also find that this C2v isomer has a protonated aziridine structure (bridging C15-C30 bond length is 0. 1520 nm, bond-order is 0. 9097). The electronic spectra of two isomers of C60NH2+have been calculated and their NMR spectra have been discussed. They are theoretical predic tions.

Key words: C60NH2+(C2v), C60NH2+(Cs), Electronic spectrum, INDO

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