Linked Life Data

17822949

Source:http://linkedlifedata.com/resource/pubmed/id/17822949

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
1
pubmed:dateCreated
2008-5-6
pubmed:abstractText
The solid phase mid FTIR and FT Raman spectra of 2-naphthoic acid (NA) and 6-bromo-2-naphthoic acid (BNA) have been recorded in the regions 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The fundamental vibrational frequencies and intensities of the vibrational bands were evaluated using density functional theory (DFT) using standard B3LYP method and 6-311+G** basis set combinations. The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical force field. The infrared and Raman spectra were also predicted from the calculated intensities. Comparison of simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes.
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
201-9
pubmed:meshHeading
pubmed:year
2008
pubmed:articleTitle
Structures and vibrational frequencies of 2-naphthoic acid and 6-bromo-2-naphthoic acid based on density functional theory calculations.
pubmed:affiliation
Department of Physics, Periyar University Salem 636011, Tamil Nadu, India. vkrishna_kumar@yahoo.com
pubmed:publicationType
Journal Article