[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 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.
Zeng
Rong-ying
RY
Department of Chemistry and Materials Science, Hengyang Normal University, Hengyang 421008, China.
Kuang
Dai-zhi
DZ
Yi
Xiang-hui
XH
Hou
Ruo-Bing
RB
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
D006219:Halogens; D017892:Osmium Compounds; D002713:Chlorine; D007455:Iodine; D001966:Bromine