Linked Life Data

17804282

Source:http://linkedlifedata.com/resource/pubmed/id/17804282

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
1
pubmed:dateCreated
2008-5-6
pubmed:abstractText
This work deals with the vibrational spectroscopy of 1-naphthyl acetic acid. The molecular vibrations of 1-naphthyl acetic acid (NAA) is investigated in polycrystalline sample, at room temperature, by Fourier transform infrared (FT-IR) and FT-Raman spectroscopy. In parallel, ab initio and various density functional (DFT) methods were used to determine the geometrical, energetic and vibrational characteristics of NAA. On the basis of B3LYP/6-311+G** method and basis set combinations, a normal mode analysis was performed to assign the various fundamental frequencies according to the total energy distribution (TED). Simulation of infrared and Raman spectra, utilizing the results of these calculations led to excellent overall agreement with observed spectral patterns by refinement of scale factors.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jun
pubmed:issn
1386-1425
pubmed:author
pubmed:issnType
Print
pubmed:volume
70
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
210-6
pubmed:meshHeading
pubmed:year
2008
pubmed:articleTitle
FT-IR and Raman spectra vibrational assignments and density functional calculations of 1-naphthyl acetic acid.
pubmed:affiliation
Department of Physics, Periyar University, Salem 636011, India. vkrishna_kumar@yahoo.com
pubmed:publicationType
Journal Article