Product Details of 1127-45-3. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 8-Hydroxyquinoline 1-oxide, is researched, Molecular C9H7NO2, CAS is 1127-45-3, about DFT studies of the structure and vibrational spectra of 8-hydroxyquinoline N-oxide. Author is Dziembowska, T.; Szafran, M.; Jagodzinska, E.; Natkaniec, I.; Pawlukojc, A.; Kwiatkowski, J. S.; Baran, J..
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 d. 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.
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Reference:
Quinoxaline – Wikipedia,
Quinoxaline | C8H6N2 | ChemSpider