title: DFT studies of the structure and vibrational spectra of 8-hydroxyquinoline N-oxide.
abstract: 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.
authors.affiliation: Institute of Fundamental Chemistry, Technical University of Szczecin, Al. Piastow 42, 71-065 Szczecin, Poland. terd@carbon.tuniv.szczecin.pl
authors.forename: T
authors.initials: T
authors.lastname: Dziembowska
authors.forename: M
authors.initials: M
authors.lastname: Szafran
authors.forename: E
authors.initials: E
authors.lastname: Jagodzińska
authors.forename: I
authors.initials: I
authors.lastname: Natkaniec
authors.forename: A
authors.initials: A
authors.lastname: Pawlukojć
authors.forename: J S
authors.initials: JS
authors.lastname: Kwiatkowski
authors.forename: J
authors.initials: J
authors.lastname: Baran
mesh_terms: D010087:Oxides / Q000737:chemistry*; D015125:Oxyquinoline / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D010087:Oxides; D015125:Oxyquinoline