Linked Life Data

16257728

Source:http://linkedlifedata.com/resource/pubmed/id/16257728

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
1-3
pubmed:dateCreated
2005-10-31
pubmed:abstractText
The IR and Raman spectra of chlorotrimethylsilane (CTMS) were re-examined. Gas and liquid phase spectra were newly recorded and the analysis of the second derivatives of intensities in some complex spectral regions was carried out. The experimental study was combined with theoretical calculations at the B3LYP level with two different basis sets, i.e., 6-31G(*) and DZP+diff. The use of the SQM methodology, allowed us to review the assignment of the bands for nu(3) (methyl deformation), nu(5) (methyl rocking) and nu(8) (SiC deformation) normal modes of A(1) symmetry, as well as nu(16), nu(17) (methyl deformations) and nu(20) (methyl rocking) normal modes of E symmetry. The description of the asymmetric CH stretchings spectral region has been improved and, in addition, new values of vibrational frequencies were predicted for A(2) normal modes, inactive in both IR and Raman spectra. The equilibrium geometry parameters of CTMS obtained in this work at the MP2/DZP+diff level are closer to the experimental values than previous predictions.
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
62
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
293-301
pubmed:dateRevised
2006-11-15
pubmed:meshHeading
pubmed:year
2005
pubmed:articleTitle
Vibrational spectrum of chlorotrimethylsilane.
pubmed:affiliation
Department of Physical and Analytical Chemistry, Faculty of Experimental Sciences, University of Jaén, Campus Universitario "Las Lagunillas", Edif. B-3, 23071 Jaén, Spain.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't