title: Ab initio and DFT studies on vibrational spectra of some mixed carbonyl-halide complexes of ruthenium(II).
abstract: The vibrational spectra of Ru(CO)6(2+) and some of its mixed carbonyl-halide complexes, cis-Ru(CO)2X4(2-), fac-Ru(CO)3X3- and Ru(CO)5X+ (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 Ru(CO)6(2+), cis-Ru(CO)2X4(2-) and fac-Ru(CO)3X3- are evaluated via comparison with the experimental values. In the 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 8% for Ru-X stretching and less than 2% for Ru-C stretching vibrational frequencies. The vibrational frequencies for Ru(CO)5X+ that have not been experimentally reported were predicted.
authors.affiliation: Chemistry Department, Huai Yin Teachers College, Huai An 223001, Jiangsu, People's Republic of China. zhy008@21cn.com
authors.forename: Yu
authors.initials: Y
authors.lastname: Zhang
authors.forename: Jianying
authors.initials: J
authors.lastname: Zhao
authors.forename: Guodong
authors.initials: G
authors.lastname: Tang
authors.forename: Longgen
authors.initials: L
authors.lastname: Zhu
mesh_terms: D002244:Carbon / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008962:Models, Theoretical; D008968:Molecular Conformation; D015394:Molecular Structure; D010100:Oxygen / Q000737:chemistry; D012428:Ruthenium / Q000737:chemistry*; D013053:Spectrophotometry / Q000379:methods*; D013055:Spectrophotometry, Infrared / Q000379:methods; D013059:Spectrum Analysis, Raman / Q000379:methods
chemical_list: D002244:Carbon; D012428:Ruthenium; D010100:Oxygen