Linked Life Data

16330246

Source:http://linkedlifedata.com/resource/pubmed/id/16330246

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
1
pubmed:dateCreated
2006-8-8
pubmed:abstractText
This work deals with the vibrational spectroscopy of 4-amino-2,6-dichloropyridine (ADCP) and 2-chloro-3,5-dinitropyridine (CDNP) by means of quantum chemical calculations. The mid and far 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/6-31G(*) and B3LYP/6-311+G(**) methods and 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 density functional force field. The results of the calculations were applied to simulated infrared and Raman spectra of the title compounds, which showed excellent agreement with the observed spectra.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Sep
pubmed:issn
1386-1425
pubmed:author
pubmed:issnType
Print
pubmed:volume
65
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
147-54
pubmed:meshHeading
pubmed:year
2006
pubmed:articleTitle
Analysis of vibrational spectra of 4-amino-2,6-dichloropyridine and 2-chloro-3,5-dinitropyridine based on density functional theory calculations.
pubmed:affiliation
Department of Physics, Periyar University, Salem 636001, India. vkrishna_kumar@yahoo.com
pubmed:publicationType
Journal Article