Linked Life Data

19124269

Source:http://linkedlifedata.com/resource/pubmed/id/19124269

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
4
pubmed:dateCreated
2009-2-10
pubmed:abstractText
This work deals with the vibrational spectroscopy of 1-chloro-2,4-dinitrobenzene (CDNB) by means of quantum chemical calculations. The FTIR and FT-Raman spectra were measured in the condensed state. 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 combinations, and was scaled using various scale factors which yields a good agreement between observed and calculated frequencies. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on scaled quantum mechanical force field. 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
May
pubmed:issn
1386-1425
pubmed:author
pubmed:issnType
Print
pubmed:volume
72
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
738-42
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
Analysis of vibrational spectra of 1-chloro-2,4-dinitrobenzene based on density functional theory calculations.
pubmed:affiliation
Department of Physics, Periyar University, Salem, Tamil Nadu, India. vkrishna_kumar@yahoo.com
pubmed:publicationType
Journal Article