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DFT studies of the structure and vibrational spectra of 8-hydroxyquinoline N-oxide
T Dziembowska1, M Szafran, E Jagodzińska
1Institute of Fundamental Chemistry, Technical University of Szczecin, Al. Piastow 42, 71-065 Szczecin, Poland. terd@carbon.tuniv.szczecin.pl
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.