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  • Title: Theoretical studies on vibrational spectra of some mixed carbonyl-halide complexes of Osmium(II).
    Author: Jianying Z, Yu Z, Guodong T, Longgen Z.
    Journal: Spectrochim Acta A Mol Biomol Spectrosc; 2006 Nov; 65(3-4):501-10. PubMed ID: 16529998.
    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.
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