ICCAS OpenIR
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 PublicationCHINESE JOURNAL OF CHEMISTRY
ISSN1001-604X
Volume16Issue:3Pages:209-212
AbstractThe 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.
KeywordTrimethylaluminium Density Functional Theory (Dft) Ab Initio Methods
Indexed BySCI
Language英语
WOS IDWOS:000074483000002
PublisherSCIENCE PRESS
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/74358
Collection中国科学院化学研究所
Corresponding AuthorHong, GY
Affiliation1.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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