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rdf:type |
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lifeskim:mentions |
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pubmed:issue |
4
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pubmed:dateCreated |
2005-1-14
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pubmed:abstractText |
The geometry, frequency and intensity of the vibrational bands of isoquinoline (IQ) and 8-hydroxyquinoline (8-HQ) were obtained by the density functional theory (DFT) calculations with the B3LYP functional and 6-31 G* basis set. The vibrational spectral data obtained from the solid phase mid and far FT-IR and FT-Raman spectra of IQ and 8-HQ are assigned based on the results of the normal coordinate calculations. The observed and the calculated spectra are found to be in good agreement.
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pubmed:language |
eng
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pubmed:journal |
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pubmed:citationSubset |
IM
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pubmed:chemical |
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pubmed:status |
MEDLINE
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pubmed:month |
Feb
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pubmed:issn |
1386-1425
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pubmed:author |
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pubmed:issnType |
Print
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pubmed:volume |
61
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pubmed:owner |
NLM
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pubmed:authorsComplete |
Y
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pubmed:pagination |
673-83
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pubmed:meshHeading |
pubmed-meshheading:15649800-Carbon,
pubmed-meshheading:15649800-Hydrogen,
pubmed-meshheading:15649800-Isoquinolines,
pubmed-meshheading:15649800-Models, Chemical,
pubmed-meshheading:15649800-Models, Molecular,
pubmed-meshheading:15649800-Models, Theoretical,
pubmed-meshheading:15649800-Nitrogen,
pubmed-meshheading:15649800-Oxygen,
pubmed-meshheading:15649800-Oxyquinoline,
pubmed-meshheading:15649800-Software,
pubmed-meshheading:15649800-Spectrophotometry,
pubmed-meshheading:15649800-Spectroscopy, Fourier Transform Infrared,
pubmed-meshheading:15649800-Spectrum Analysis, Raman
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pubmed:year |
2005
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pubmed:articleTitle |
DFT studies and vibrational spectra of isoquinoline and 8-hydroxyquinoline.
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pubmed:affiliation |
Department of Physics, Nehru Memorial College, Puthanampatti, Tiruchirappalli - 621007, India. vkrishna_kumar@yahoo.com
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pubmed:publicationType |
Journal Article
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