高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (11): 1851.

• 论文 • 上一篇    下一篇

金属碳笼化学反应的理论研究(Ⅰ)──Ti8C12++CH3I→Ti8C12+──I+CH3·的从头算研究

葛茂发, 封继康, 田维全, 李志儒, 黄旭日, 孙家钟   

  1. 吉林大学化学系, 长春 130023
  • 收稿日期:1996-09-12 出版日期:1997-11-24 发布日期:1997-11-24
  • 通讯作者: 封继康
  • 作者简介:葛茂发, 男, 25岁, 博士研究生.
  • 基金资助:

    国家自然科学基金;吉林大学理论化学国家重点实验室资助;吉林大学超分子结构及谱学开放实验室资助

Theoretical Study on the Chemical Reaction of Metcars(Ⅰ)──Ab Initio Study of Ti8C12++CH3I→Ti8C12+─I+CH3·

GE Mao-Fa, FENG Ji-Kang, TIAN Wei-Quan, LI Zhi-Ru, HUANG Xu-Ri, SUN Chia-Chong   

  1. Department of Chemistry and Institute of Theoretical Chemistry, Jilin University, Changchun 130023
  • Received:1996-09-12 Online:1997-11-24 Published:1997-11-24

摘要: 用量子化学从头计算方法对反应Ti8C12++CH3I→Ti8C12+-I+CH3·进行了理论研究,对Ti8C12+只能与一个卤素原子(1)结合的实验事实给予了合理的理论解释.

关键词: 金属碳笼, Ti8C12+-I, 从头计算

Abstract: The reaction of Ti8C12++CH3I→Ti8C12+——I+CH3. was studied by usingquantum-chemical ah initio method.Areasonable explaination was given to the experimentalobservations that the dominant reaction channel for Ti,Crs reacting with halogen-containingmolecules is that one halogen atom was abstracted.

Key words: Metcars, Ti8C12+─I, Ab initio

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