Theoretical calculation of vibrational frequencies for clusters of (1,2-micro2-L1)(1,2-micro2-L2)-decacarbonyltriosmium [L1, L2=H, Cl, Br, I

Density functional theory (DFT) and ab initio method have been employed to optimize the molecular geometry of (1,2-micro2-H) (1, 2-micro2-L) Os3 (CO)10 (L: Cl, Br, I) at B3LYP/CEP-4G, B3LYP/LanL2DZ, RHF/CEP-4G and RHF/LanL2DZ levels, respectively. By using ab initio method, the authors have optimize...

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Bibliographic Details
Published inGuang pu xue yu guang pu fen xi Vol. 25; no. 6; p. 906
Main Authors Zeng, Rong-ying, Kuang, Dai-zhi, Yi, Xiang-hui, Hou, Ruo-Bing
Format Journal Article
LanguageChinese
Published China 01.06.2005
Subjects
Bromine - chemistry
Chlorine - chemistry
Halogens - chemistry
Iodine - chemistry
Kinetics
Models, Molecular
Models, Theoretical
Molecular Structure
Osmium Compounds - chemistry
Spectrophotometry, Infrared - methods
Vibration
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Summary:Density functional theory (DFT) and ab initio method have been employed to optimize the molecular geometry of (1,2-micro2-H) (1, 2-micro2-L) Os3 (CO)10 (L: Cl, Br, I) at B3LYP/CEP-4G, B3LYP/LanL2DZ, RHF/CEP-4G and RHF/LanL2DZ levels, respectively. By using ab initio method, the authors have optimized the molecular geometry of (1,2-t12 -L)2 Os3 (CO)20 (L: H, Cl, Br, I). The calculations showed that the charge was translated from Os(CO)3 to Os(CO)4. Harmonic vibrational analysis was performed at the RHF/CEP-4G levels, and according to the frequencies and intensities of the equilibrium structure obtained by using ab initio method, the IR spectra of structure have been simulated. The calculated results were compared with each other and with available experimental data, and were discussed in detail.
ISSN:1000-0593