物理化学学报 >> 1995, Vol. 11 >> Issue (04): 346-350.doi: 10.3866/PKU.WHXB19950412

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He+C60↔(He@C60)的反应势垒研究

徐志瑾,严继民   

  1. 中国科学院化学研究所|北京 100080
  • 收稿日期:1994-02-09 修回日期:1994-03-29 发布日期:1995-04-15
  • 通讯作者: 严继民

Investigation on the Reaction Barriers of He+C60↔(He@C60)

Xu Zhi-Jin,Yan Ji-Min   

  1. Institute of Chemistry,Academia Sinica,Beijing 100080
  • Received:1994-02-09 Revised:1994-03-29 Published:1995-04-15
  • Contact: Yan Ji-Min

关键词: C60, (He@C60), He+C60的反应机理, C 60笼的穿透势垒

Abstract:

The reaction barriers of (He+C60(He@60)) have been calculated by the quantum-chemical method EHMO/ASED in the following four paths: (1) penetrate through the pentagon on the C60 cage; (2) penetrate through the hexagon on the C60 cage,(3) penetrate through the short bond; (4) penetrate through the long bond. Corresponding to each path, there are two choices: (a) while He penetrate C60 cage, the distances of the C’s which are the most adjacent to He are changed with a planar extension and a concerned window is formed; (b) while He penetrate C60 cage, the distances of the C’s which are the most adjacent to He are changed with a spherical extension and a concerned window is formed. The results are given in Figs. 1-2 and Tables 1-2. It is shown that the reaction through path(4) with choice (a) has the least reaction barrier, being optimum. At that case, a window of 9-membered ring is formed. Because the window extension of C6H6 is more free than that of C60, the barrier of He penetrating through C6H6 will be lower than that of He penetrating through C60.

Key words: C60;(He@C60), Mechanism of reaction He+C60, Penetration barrier of 60