A computational study on electron transfer mechanism between alkaline earth metal atoms and cyclooctatetraene to form cation-pi bonded complexes
文献类型：期刊论文
| 作者 | Gong, Z; Shen, HY; Zhu, WL; Luo, XM; Chen, KX; Jiang, HL |
| 刊名 | Chemical physics letters
 |
| 出版日期 | 2006-06-01 |
| 卷号 | 423期号:4-6页码:339-343 |
| ISSN号 | 0009-2614 |
| DOI | 10.1016/j.cplett.2006.03.096 |
| 通讯作者 | Zhu, wl() |
| 英文摘要 | The calculations with 'three-state model' on the complexation between alkaline earth metal atoms and 1,3,5,7-cyclooctatetraene (cot) show that the metal atoms transfer their electrons to cot via concerted adiabatic two-electron transfer mechanism, to form cation-pi complexes. the mp2/6-311++g** calculated interaction strength and distance are in scale with chemical bonding. decomposition on the binding energy showed that electrostatic is the main component. thus, it could be concluded that the interaction between the alkaline earth metal atoms and cot is a chemical bond, namely cation-pi bond, which is ionic in nature. (c) 2006 elsevier b.v. all rights reserved. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; QUANTUM-CHEMISTRY |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000238183600017 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2379045 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Zhu, WL |
| 作者单位 | 1.Chinese Acad Sci, Grad Sch, Shanghai Inst Life Sci,State Key Lab Drug Res, Shanghai Inst Mat Med,Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China 2.Nanjing Univ, Dept Intens Instruct, Nanjing 210093, Peoples R China 3.E China Univ Sci & Technol, Sch Sci, Shanghai 200237, Peoples R China |
| 推荐引用方式 GB/T 7714 | Gong, Z,Shen, HY,Zhu, WL,et al. A computational study on electron transfer mechanism between alkaline earth metal atoms and cyclooctatetraene to form cation-pi bonded complexes[J]. Chemical physics letters,2006,423(4-6):339-343. |
| APA | Gong, Z,Shen, HY,Zhu, WL,Luo, XM,Chen, KX,&Jiang, HL.(2006).A computational study on electron transfer mechanism between alkaline earth metal atoms and cyclooctatetraene to form cation-pi bonded complexes.Chemical physics letters,423(4-6),339-343. |
| MLA | Gong, Z,et al."A computational study on electron transfer mechanism between alkaline earth metal atoms and cyclooctatetraene to form cation-pi bonded complexes".Chemical physics letters 423.4-6(2006):339-343. |
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来源：中国科学院大学
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