高等学校化学学报

高等学校化学学报 ›› 1998, Vol. 19 ›› Issue (7): 1131.

• 论文 • 上一篇    下一篇

自由基C69N及双体(C69N)2结构和电子光谱的理论研究

任爱民1, 封继康1, 田维全2, 孙秀云1, 葛茂发1, 黄旭日2, 孙家锺2   

  1. 1. 吉林大学化学系, 长春, 130023;
    2. 吉林大学化学系, 理论化学研究所, 长春, 130023
  • 收稿日期:1997-05-13 出版日期:1998-07-24 发布日期:1998-07-24
  • 通讯作者: 封继康
  • 作者简介:任爱民,女,28岁,博士研究生.
  • 基金资助:

    国家自然科学基金(批准号:29890210)、吉林大学理论化学计算国家重点实验室和分子光谱与分子结构开放实验室资助课题.

Theoretical Research on the Structures and Electronic Spectra of Free Radical C69N and Its Dimer (C69N)2

REN Ai-Min1, FENG Ji-Kang1, TIAN Wei-Quan2, SUN Xiu-Yun1, GE Mao-Fa1, HUANG Xu-Ri2, SUN Jia-Zhong2   

  1. 1. Department of Chemistry, Jilin University, Changchun, 130023;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1997-05-13 Online:1998-07-24 Published:1998-07-24

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摘要： 用INDO系列方法对自由基C69N(Cs)及双体(C69N)2(C2h)进行了理论研究,结果表明:笼骨架上N的掺入使C70笼发生畸变,N向笼外突出,与氮相连的碳(6-6环上的C)自旋密度较大,2个C69N自由基在这个碳上以C-C单键连接,形成双体为C2h对称性,N与附近的3个碳均以单键连接,并不断开。理论计算的电子光谱与实验吻合较好,(C69N)2易分解为单体C69N.

关键词: C69N, (C69N)2, 电子光谱

Abstract: Computation on radical C69N and dimer (C69N)2by INDO series methods suggests that the introduction of Ninto the cage framework distorted the cage with the Nstretching out of the cage, the carbon atom in the 6-6 bond which bonds with Natom has large spin densities, where two radicals were bound through C-C single bond to form dimer (C69N)2with C2h symmetry. The Natom bonds with the three connected carbon atoms by single bond. The calculated electronic spectra are consistent well with that of the experiment. The dimer (C69N)2readily dissociates to the monomer.

Key words: C69N,(C69N)2dimer, Electronic spectra

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