Density functional theory (DFT) and ab initio investigations of the electronic and molecular structures of the monomer and the dimer of trimethylaluminium
文献类型：期刊论文
| 作者 | Hong, GY; Cao, XY; Wang, DX; Li, LM; Xu, GX |
| 刊名 | CHINESE JOURNAL OF CHEMISTRY
 |
| 出版日期 | 1998-05-01 |
| 卷号 | 16期号:3页码:209-212 |
| 关键词 | Trimethylaluminium Density Functional Theory (Dft) Ab Initio Methods |
| ISSN号 | 1001-604X |
| 英文摘要 | The electronic and molecular structures of the monomer and dimer of trimethylaluminium have been studied using density functional theory and ab initio MP2 method. The optimized geometry of the monomer Al(CH3)(3) is of C-3h symmetry, whereas that of the dimer [Al(CH3)(3)](2) contains a carbon-bridged four-membered ring structure with C-2h symmetry. The hydrogen-bridged six-membered ring structure is found to be unstable. The calculated dimerization energy for the four-membered ring structure is 78 kJ/mol, in close proximity to the experimental value of 85.27 kJ/mol. |
| 语种 | 英语 |
| WOS记录号 | WOS:000074483000002 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/74357]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Hong, GY |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China 2.Peking Univ, Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, Beijing 100871, Peoples R China |
| 推荐引用方式 GB/T 7714 | Hong, GY,Cao, XY,Wang, DX,et al. Density functional theory (DFT) and ab initio investigations of the electronic and molecular structures of the monomer and the dimer of trimethylaluminium[J]. CHINESE JOURNAL OF CHEMISTRY,1998,16(3):209-212. |
| APA | Hong, GY,Cao, XY,Wang, DX,Li, LM,&Xu, GX.(1998).Density functional theory (DFT) and ab initio investigations of the electronic and molecular structures of the monomer and the dimer of trimethylaluminium.CHINESE JOURNAL OF CHEMISTRY,16(3),209-212. |
| MLA | Hong, GY,et al."Density functional theory (DFT) and ab initio investigations of the electronic and molecular structures of the monomer and the dimer of trimethylaluminium".CHINESE JOURNAL OF CHEMISTRY 16.3(1998):209-212. |
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来源：化学研究所
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