DFT studies and vibrational spectra of isoquinoline and 8-hydroxyquinoline.
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.
Krishnakumar
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Department of Physics, Nehru Memorial College, Puthanampatti, Tiruchirappalli - 621007, India. vkrishna_kumar@yahoo.com
Ramasamy
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R
D002244:Carbon / Q000737:chemistry; D006859:Hydrogen / Q000737:chemistry; D007546:Isoquinolines / Q000032:analysis / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008962:Models, Theoretical; D009584:Nitrogen / Q000737:chemistry; D010100:Oxygen / Q000737:chemistry; D015125:Oxyquinoline / Q000032:analysis / Q000737:chemistry*; D012984:Software; D013053:Spectrophotometry / Q000379:methods*; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*
D007546:Isoquinolines; D015125:Oxyquinoline; D002244:Carbon; D006859:Hydrogen; C039109:isoquinoline; D009584:Nitrogen; D010100:Oxygen