Source:http://linkedlifedata.com/resource/pubmed/id/16529998
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Predicate | Object |
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rdf:type | |
lifeskim:mentions | |
pubmed:issue |
3-4
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pubmed:dateCreated |
2006-10-10
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pubmed:abstractText |
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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pubmed:language |
eng
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pubmed:journal | |
pubmed:citationSubset |
IM
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pubmed:chemical | |
pubmed:status |
MEDLINE
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pubmed:month |
Nov
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pubmed:issn |
1386-1425
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pubmed:author | |
pubmed:issnType |
Print
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pubmed:volume |
65
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pubmed:owner |
NLM
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pubmed:authorsComplete |
Y
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pubmed:pagination |
501-10
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pubmed:meshHeading | |
pubmed:year |
2006
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pubmed:articleTitle |
Theoretical studies on vibrational spectra of some mixed carbonyl-halide complexes of Osmium(II).
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pubmed:affiliation |
Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, Department of Chemistry, Huaiyin Teachers College, Huai'an 223001, Jiangsu, PR China.
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pubmed:publicationType |
Journal Article,
Research Support, Non-U.S. Gov't
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