title: Theoretical studies on vibrational spectra of some mixed carbonyl-halide complexes of Osmium(II).
abstract: The vibrational spectra of Os(CO)(6)(2+) and some of its mixed carbonyl-halide complexes, cis-Os(CO)(2)X(4)(2-), fac-Os(CO)(3)X(3)(-) and Os(CO)(5)X(+) (X=F, Cl, Br and I), have been systematically investigated by ab initio RHF and density functional B3LYP methods with LanL2DZ and SDD basis sets. The calculated vibrational frequencies of complexes Os(CO)(6)(2+), cis-Os(CO)(2)X(4)(2-) and fac-Os(CO)(3)X(3)(-) are evaluated via comparison with the experimental values. In infrared frequency region, the C-O stretching vibrational frequencies calculated at B3LYP level with two basis sets are in good agreement with the observed values with deviations less than 5%. In the far-infrared region, the B3LYP/SDD method achieved the best results with deviations less than 9% for Os-X stretching and less than 8% for Os-C stretching vibrational frequencies. The vibrational frequencies for Os(CO)(5)X(+) that have not been experimentally reported were predicted.
authors.affiliation: Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, Department of Chemistry, Huaiyin Teachers College, Huai'an 223001, Jiangsu, PR China.
authors.forename: Zhao
authors.initials: Z
authors.lastname: Jianying
authors.forename: Zhang
authors.initials: Z
authors.lastname: Yu
authors.forename: Tang
authors.initials: T
authors.lastname: Guodong
authors.forename: Zhu
authors.initials: Z
authors.lastname: Longgen
mesh_terms: D002244:Carbon / Q000737:chemistry; D006219:Halogens / Q000737:chemistry*; D008956:Models, Chemical; D009992:Osmium / Q000737:chemistry*; D017892:Osmium Compounds / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D014732:Vibration
chemical_list: D006219:Halogens; D017892:Osmium Compounds; D009992:Osmium; D002244:Carbon