Linked Life Data

11419466

Source:http://linkedlifedata.com/resource/pubmed/id/11419466

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
6
pubmed:dateCreated
2001-6-22
pubmed:abstractText
The infrared spectra (3500-50 cm(-1)) of the gas and solid and the Raman spectra (3500-50 cm(-1)) of the liquid and solid have been recorded for 1-fluoro-2-butyne, CH3-C-triple bond-C-CH2F. Equilibrium geometries and energies have been determined by ab initio and hybrid DFT methods using a number of basis sets. A vibrational assignment is proposed based on the force constants, relative intensities, depolarization ratios from the ab initio and DFT calculations and on vibrational-rotational band contours obtained using the calculated equilibrium geometries. From calculated energies it is shown that the CH3 group exhibits almost completely free rotation which is in agreement with the observation of Coriolis sub-band structure in two of the degenerate methyl vibrations. The results are compared to the corresponding quantities for some similar molecules.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
May
pubmed:issn
1386-1425
pubmed:author
pubmed:issnType
Print
pubmed:volume
57
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
1235-47
pubmed:dateRevised
2006-11-15
pubmed:meshHeading
pubmed:year
2001
pubmed:articleTitle
Infrared and Raman spectra, ab initio calculations of structure and vibrational assignment of 1-fluoro-2-butyne.
pubmed:affiliation
Department of Chemistry, University of Missouri-Kansas City, 64110, USA.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't