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
	1998-05-01
Source Publication	CHINESE JOURNAL OF CHEMISTRY
ISSN	1001-604X
Volume	16 Issue:3 Pages:209-212
Abstract	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.
Keyword	Trimethylaluminium Density Functional Theory (Dft) Ab Initio Methods
Indexed By	SCI
Language	英语
WOS ID	WOS:000074483000002
Publisher	SCIENCE PRESS
Citation statistics	Cited Times:3[WOS] [WOS Record] [Related Records in WOS]
Document Type	期刊论文
Identifier	http://ir.iccas.ac.cn/handle/121111/74358
Collection	中国科学院化学研究所
Corresponding Author	Hong, GY
Affiliation	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
Recommended Citation 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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