Investigation on the Reaction Barriers of He+C-60 reversible arrow (He@C-60)
文献类型：期刊论文
| 作者 | Xu Zhijin; Yan Jimin |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 1995 |
| 卷号 | 11期号:4页码:346-350 |
| 关键词 | C-60 (He@(60)) Mechanism Of Reaction (he+c-60) Penetration Barrier Of C-60. |
| ISSN号 | 1000-6818 |
| DOI | 10.3866/PKU.WHXB19950412 |
| 英文摘要 | The reaction barriers of (He + C-60 reversible arrow (He@C-60)) have been calculated by the quantum-chemical method EHMO/ASED in the following four paths: (1) penetrate through the pentagon on the C-60 cage; (2) penetrate through the hexagon on the C-60 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 C-60 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 C-60 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 C-60, the barrier of He penetrating through C6H6 will be lower than that of He penetrating through C-60. |
| 语种 | 英语 |
| WOS记录号 | WOS:000207590300012 |
| 出版者 | PEKING UNIV PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/72353]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Xu Zhijin |
| 作者单位 | Acad Sinica, Inst Chem, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xu Zhijin,Yan Jimin. Investigation on the Reaction Barriers of He+C-60 reversible arrow (He@C-60)[J]. ACTA PHYSICO-CHIMICA SINICA,1995,11(4):346-350. |
| APA | Xu Zhijin,&Yan Jimin.(1995).Investigation on the Reaction Barriers of He+C-60 reversible arrow (He@C-60).ACTA PHYSICO-CHIMICA SINICA,11(4),346-350. |
| MLA | Xu Zhijin,et al."Investigation on the Reaction Barriers of He+C-60 reversible arrow (He@C-60)".ACTA PHYSICO-CHIMICA SINICA 11.4(1995):346-350. |
入库方式： OAI收割
来源：化学研究所
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