期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 59, 期 9, 页码 2175-2189出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/S1386-1425(03)00030-1
关键词
8-hydroxyquinoline N-oxide; IR, Raman and INS spectra; DFT calculations
类别
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 Xray 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. (C) 2003 Elsevier Science B.V. All rights reserved.
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