title: [Theoretical calculation of vibrational frequencies for clusters of (1,2-micro2-L1)(1,2-micro2-L2)-decacarbonyltriosmium [L1, L2=H, Cl, Br, I]].
abstract: 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.
authors.affiliation: Department of Chemistry and Materials Science, Hengyang Normal University, Hengyang 421008, China.
authors.forename: Rong-ying
authors.initials: RY
authors.lastname: Zeng
authors.forename: Dai-zhi
authors.initials: DZ
authors.lastname: Kuang
authors.forename: Xiang-hui
authors.initials: XH
authors.lastname: Yi
authors.forename: Ruo-Bing
authors.initials: RB
authors.lastname: Hou
mesh_terms: D001966:Bromine / Q000737:chemistry; D002713:Chlorine / Q000737:chemistry; D006219:Halogens / Q000737:chemistry*; D007455:Iodine / Q000737:chemistry; D007700:Kinetics; D008958:Models, Molecular; D008962:Models, Theoretical; D015394:Molecular Structure; D017892:Osmium Compounds / Q000737:chemistry*; D013055:Spectrophotometry, Infrared / Q000379:methods*; D014732:Vibration
chemical_list: D006219:Halogens; D017892:Osmium Compounds; D002713:Chlorine; D007455:Iodine; D001966:Bromine