Linked Life Data

15556447

Source:http://linkedlifedata.com/resource/pubmed/id/15556447

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
1-2
pubmed:dateCreated
2004-11-23
pubmed:abstractText
The solid phase mid FTIR and FT-Raman spectra of 3,5-dibromopyridine (3,5-DBP) and 3,5-dichloro-2,4,6-trifluoropyridine (3,5-DCTFP) have been recorded in the regions 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The spectra were interpreted with the help of normal coordinate analysis (NCA) following full structure optimisation and force field calculations based on the density functional theory (DFT) using the standard B3LYP/6-31G( *) method and basis set combination. The results of the calculations are applied to stimulate 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
Jan
pubmed:issn
1386-1425
pubmed:author
pubmed:issnType
Print
pubmed:day
1
pubmed:volume
61
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
253-60
pubmed:meshHeading
pubmed:year
2005
pubmed:articleTitle
Density functional theory calculations and vibrational spectra of 3,5-dibromopyridine and 3,5-dichloro-2,4,6-trifluoropyridine.
pubmed:affiliation
Department of Physics, Nehru Memorial College, Puthanampatti 621 007, India. vkrishna_kumar@yahoo.com
pubmed:publicationType
Journal Article