Density functional theory (DFT) and ab initio investigations of the electronic and molecular structures of the monomer and the dimer of trimethylaluminium

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	Density functional theory (DFT) and ab initio investigations of the electronic and molecular structures of the monomer and the dimer of trimethylaluminium
	Hong, GY ; Cao, XY ; Wang, DX ; Li, LM ; Xu, GX
刊名	CHINESE JOURNAL OF CHEMISTRY
	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
出版者	SCIENCE PRESS
WOS记录号	WOS:000074483000002
内容类型	期刊论文
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.