高等学校化学学报

高等学校化学学报 ›› 1998, Vol. 19 ›› Issue (10): 1627.

• 论文 • 上一篇    下一篇

C120NH的电子光谱和结构的理论研究

田维全, 封继康, 任爱民, 葛茂发, 黄旭日, 李志儒, 孙家锺   

  1. 吉林大学理论化学计算国家重点实验室, 长春, 130023
  • 收稿日期:1997-09-02 出版日期:1998-10-24 发布日期:1998-10-24
  • 通讯作者: 封继康
  • 作者简介:田维全,男,26岁,硕士.
  • 基金资助:

    国家自然科学基金、国家教育委员会博士点专项基金、吉林大学超分子结构及谱学开放实验室资助课题.

Theoretical Studies on the Electronic Structure and Electronic Spectra of C120NH

TIAN Wei-Quan, FENG Ji-Kang, REN Ai-Min, GE Mao-Fa, HUANG Xu-Ri, LI Zhi-Ru, SUN Jia-Zhong   

  1. The National Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun, 130023
  • Received:1997-09-02 Online:1998-10-24 Published:1998-10-24

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摘要： 用INDO系列方法对双笼化合物C120NH进行了理论研究,并预测C120NH的形成缓解了C60NH中亚胺基三元环处的角张力,从而较稳定;两碳笼直接键连使其相互间有较弱的相互作用,N仍具有较强的捕获质子能力,且有一定选择性;C120NH的电子光谱与母体C60及C120O和C120CH2相似.

关键词: C120NH, 电子光谱, 结构

Abstract: The double-cage compound C120 NHwas studied by INDOseries. The results suggested that the formation of C120 NHreduce the angle constraint at the three-membered ring of imino in C60 NH, thereby, the C120 NHis stable. The direct connection of the two C60 cages rendered the two cages interact weakly each other. Natom also has a relatively strong capability of capturing the proton, and has somewhat selectivity. The spectra of C120 NHwas analogous to those of parent C60 and its isoelectronic dimer C120 Oand C120 CH2.

Key words: C120 NH, Electronic spectra, Structure

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