Linked Life Data

18715825

Source:http://linkedlifedata.com/resource/pubmed/id/18715825

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
5
pubmed:dateCreated
2008-11-21
pubmed:abstractText
The vibrational spectra of 4-bromo benzonitrile have been reported. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with the standard B3LYP/6-311+G basis set combination and were scaled using various scale factors which yielded a good agreement between observed and calculated frequencies. The vibrational spectra were interpreted with the aid of normal coordinate analysis. The results of the calculations were applied to simulated infrared and Raman spectra of the title compound which showed excellent agreement with the observed spectra.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jan
pubmed:issn
1386-1425
pubmed:author
pubmed:issnType
Print
pubmed:volume
71
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
1810-3
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
Scaled quantum chemical studies on the vibrational spectra of 4-bromo benzonitrile.
pubmed:affiliation
Department of Physics, Periyar University, Salem 636 011, India. vkrishna_kumar@yahoo.com
pubmed:publicationType
Journal Article