Linked Life Data

15248974

Source:http://linkedlifedata.com/resource/pubmed/id/15248974

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
8-9
pubmed:dateCreated
2004-7-13
pubmed:abstractText
The gas-phase infrared spectrum of cis-1-bromo-2-fluoroethene has been studied at low resolution in the range 200-6500 cm(-1), leading to a complete assignment of the fundamentals, except the lowest vibrational mode nu9 predicted at 167 cm(-1). The remaining vibrational structure has been mainly interpreted in terms of first overtone or two quanta combination bands. Isotopic (79/91)Br shift has been observed only in the nu8 fundamental. The equilibrium structure and the quadratic force field have been investigated theoretically at CCSD(T) level of theory employing Dunning's correlation consistent triple-zeta basis set. Cubic and semidiagonal quartic force field have been calculated using second-order Møller-Plesset perturbation theory and Ahlrich' split valence (SV) contracted basis set. After a minor scaled quantum mechanical (SQM) adjustment of the quadratic force constants, the vibrational analysis, based on the second-order perturbation theory, has been carried out with the calculated force constants.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jul
pubmed:issn
1386-1425
pubmed:author
pubmed:issnType
Print
pubmed:volume
60
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
1967-75
pubmed:dateRevised
2006-11-15
pubmed:meshHeading
pubmed:year
2004
pubmed:articleTitle
Experimental and theoretical studies of the vibrational spectra of cis-1-bromo-2-fluoroethene.
pubmed:affiliation
Università Ca' Foscari di Venezia, DCF, D.D. 2137, Venezia I-30123, Italy.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't