Linked Life Data

16529998

Source:http://linkedlifedata.com/resource/pubmed/id/16529998

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