The interaction between c-70 (d-5h) and x atom (x = h, f)
文献类型：期刊论文
| 作者 | Sun, Shaopeng1; Sun, Jinlan1; Hao, Ce1,2; Li, Shenmin3 |
| 刊名 | Journal of molecular structure-theochem
 |
| 出版日期 | 2009-05-15 |
| 卷号 | 901期号:1-3页码:66-71 |
| 关键词 | C-70 Radical regioisomers Potential energy surface Representative patch Density functional theory |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2009.01.003 |
| 通讯作者 | Hao, ce(haoce@dlut.edu.cn) |
| 英文摘要 | This study investigates the interaction between c-70 and x (x = h and f), and the potential energy surface of c70x radical. our findings show that there are five distinct isomers of c70x on the surface. the calculations on the structures and energies are further discussed thermodynamically using the density function theory method at the b3lyp/6-31g (d) level. in addition, the transition states, as well as reaction pathways of x (x = h and f) transferring between different key points on c-70 representative patch, are given to explore the possible reaction mechanism. finally, the stability of c70x2 is discussed through the density functional theory. (c) 2009 elsevier b.v. all rights reserved. |
| WOS关键词 | FULLERENE DERIVATIVES ; GROUND-STATE ; EPR-SPECTRA ; C70O ; HYDROGENATION ; DENSITY ; C-60 ; C60O ; RADICALS |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000265467500012 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374122 |
| 专题 | 计算机网络信息中心 |
| 通讯作者 | Hao, Ce |
| 作者单位 | 1.Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China 2.Chinese Acad Sci, CNIC, Virtual Lab Computat Chem, Beijing, Peoples R China 3.Dalian Univ, Liaoning Prov Key Lab Bioorgan Chem, Dalian 116622, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, Shaopeng,Sun, Jinlan,Hao, Ce,et al. The interaction between c-70 (d-5h) and x atom (x = h, f)[J]. Journal of molecular structure-theochem,2009,901(1-3):66-71. |
| APA | Sun, Shaopeng,Sun, Jinlan,Hao, Ce,&Li, Shenmin.(2009).The interaction between c-70 (d-5h) and x atom (x = h, f).Journal of molecular structure-theochem,901(1-3),66-71. |
| MLA | Sun, Shaopeng,et al."The interaction between c-70 (d-5h) and x atom (x = h, f)".Journal of molecular structure-theochem 901.1-3(2009):66-71. |
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