Investigation on the interaction of the halogen atoms with the C-60 cage in the halogen-enclosed complexes (halogen@C-60)
文献类型：期刊论文
| 作者 | Zhu, CB; Yan, JM |
| 刊名 | CHINESE CHEMICAL LETTERS
 |
| 出版日期 | 1995-10-01 |
| 卷号 | 6期号:10页码:867-870 |
| ISSN号 | 1001-8417 |
| 英文摘要 | The interaction between Coo cage and the center halogen atoms in endohedral complexes (Halogen@C-60) (Halogen = Hal = F, Cl, Br, I), including electro-static interaction, dispersive interaction and repulsive interaction, have been calculated by molecular mechanics method combined with the results obtained by quantum-chemical EHMO/ASED method. The computational results show that the total interaction is attraction which reduced the energy of the endohedral complex system except for (I@C-60), and the electro-static interaction plays a decisive role in the three forms of interactions, reaching up more than 90%. For the endohedral complex (I@C-60), the resultant non-bonded interaction is repulsive. There is a similar variation trend for the total energy variation of system DeltaE(tot) and the total interaction energy E-inter, of which the order is (F@C-60) < (Cl@(C6)0) < (Br@C-60) < (I@,C-60). |
| 语种 | 英语 |
| 出版者 | CHINESE CHEMICAL SOCIETY |
| WOS记录号 | WOS:000169109500012 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/55029]  |
| 专题 | 中国科学院化学研究所 |
| 作者单位 | Acad Sinica, Inst Chem, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu, CB,Yan, JM. Investigation on the interaction of the halogen atoms with the C-60 cage in the halogen-enclosed complexes (halogen@C-60)[J]. CHINESE CHEMICAL LETTERS,1995,6(10):867-870. |
| APA | Zhu, CB,&Yan, JM.(1995).Investigation on the interaction of the halogen atoms with the C-60 cage in the halogen-enclosed complexes (halogen@C-60).CHINESE CHEMICAL LETTERS,6(10),867-870. |
| MLA | Zhu, CB,et al."Investigation on the interaction of the halogen atoms with the C-60 cage in the halogen-enclosed complexes (halogen@C-60)".CHINESE CHEMICAL LETTERS 6.10(1995):867-870. |
入库方式： OAI收割
来源：化学研究所
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