DFT studies of the structure and vibrational spectra of 8-hydroxyquinoline N-oxide.
The geometry, frequency and intensity of the vibrational bands of 8-hydroxyquinoline N-oxide (8-HQNO) and its deuterated derivative (8-DQNO) were obtained by the density functional theory (DFT) with the BLYP and B3LYP functionals and 6-31G(d,p) basis set. The optimized bond lengths and bond angles are in good agreement with the X-ray data. The IR and INS spectra of 8-HQNO and 8-DQNO computed at the DFT level reproduce the vibrational wavenumbers and intensities with an accuracy, which allows reliable vibrational assignments.
Dziembowska
T
T
Institute of Fundamental Chemistry, Technical University of Szczecin, Al. Piastow 42, 71-065 Szczecin, Poland. terd@carbon.tuniv.szczecin.pl
Szafran
M
M
Jagodzińska
E
E
Natkaniec
I
I
Pawlukojć
A
A
Kwiatkowski
J S
JS
Baran
J
J
D010087:Oxides / Q000737:chemistry*; D015125:Oxyquinoline / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared
D010087:Oxides; D015125:Oxyquinoline