the interaction between c-28 (t-d) and x (x=h and f)
文献类型：期刊论文
| 作者 | Zhao Xianfeng ; Lu P ; Hao C ; Li SM ; Qiu HS |
| 刊名 | Journal of Molecular Structure-theochem
 |
| 出版日期 | 2006 |
| 卷号 | 760期号:40181页码:53-57 |
| 关键词 | binding energy potential energy surface representative patch density functional theory PAGODANE ROUTE FULLERENE STABILITY DODECAHEDRANES DENSITY ENERGY C-32 C28 |
| 通讯作者 | Hao, C (通讯作者), Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China |
| 收录类别 | SCI |
| 公开日期 | 2010-08-25 |
| 附注 | Hydrogen and fluorine addition reactions with C-28(T-d) have been investigated by the density function theory method at B3LYP/6-31G level. The interaction potential between C-28(T-d) and atom X (X = H and F) shows that there are three possible stable isomers of C-28(T-d)X (X = H and F) and the average binding energy calculations suggest that C-28(T-d)H-4 is the most stable hydrogen adduct among C-28(T-d)H-n (n = 1-28). Furthermore, by comparisons of the energy between C-28(T-d)H and C-28(C-s)H we found that the former are more stable than the later, and the structural and energy analysis further indicate that C-28(C-s)H is only with a small distortion of C-28(T-d)H symmetry. In addition, the transition states, as well as reaction pathways of X transfer reactions between different key points on C-28(T-d) representative patch are given to explore the possible reaction mechanism. (c) 2005 Elsevier B.V. All rights reserved. |
| 源URL | [http://124.16.136.157/handle/311060/4960]  |
| 专题 | 软件研究所_信息安全国家重点实验室_期刊论文 |
| 推荐引用方式 GB/T 7714 | Zhao Xianfeng,Lu P,Hao C,et al. the interaction between c-28 (t-d) and x (x=h and f)[J]. Journal of Molecular Structure-theochem,2006,760(40181):53-57. |
| APA | Zhao Xianfeng,Lu P,Hao C,Li SM,&Qiu HS.(2006).the interaction between c-28 (t-d) and x (x=h and f).Journal of Molecular Structure-theochem,760(40181),53-57. |
| MLA | Zhao Xianfeng,et al."the interaction between c-28 (t-d) and x (x=h and f)".Journal of Molecular Structure-theochem 760.40181(2006):53-57. |
入库方式： OAI收割
来源：软件研究所
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