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Vibrational spectrum of pyridazine
Author(s) -
Vázquez Juana,
Gozález Juan Jesús López,
Márquez F.,
Boggs James E.
Publication year - 1998
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/(sici)1097-4555(199806)29:6<547::aid-jrs280>3.0.co;2-0
Subject(s) - pyridazine , raman spectroscopy , chemistry , crystallite , infrared , ab initio quantum chemistry methods , infrared spectroscopy , analytical chemistry (journal) , ab initio , vibrational spectrum , computational chemistry , crystallography , stereochemistry , optics , physics , molecule , organic chemistry
The infrared spectrum of pyridazine (1,2‐diazine) was obtained in the pure liquid and in solution (4000–200 cm ‐1 ), in the gas phase and as a polycrystalline film (4000–400 cm ‐1 ). Additionally, the Raman spectrum of the liquid together with qualitative depolarization ratios were obtained. Using the new experimental evidence, an ab initio scaled computation of the vibrational spectrum at the HF/3–21G* and HF/6–31G** levels of theory clarified the spectral regions most often discussed in the literature. The IR spectra in CS 2 and CCl 4 solutions showed a splitting in the CH stretching region. The IR spectrum in polycrystalline film together with the scaled calculations were decisive in the assignment of the A 2 fundamentals. The IR spectrum in the gas phase showed, first, an A ‐type contour at 665 cm ‐1 which determined the ν 9 ( A 1 ) and ν 24 ( B 2 ) assignments and, second, the lowest wavenumber ring vibration ν 23 at 1027 cm ‐1 which was related to the band at 1043 cm ‐1 in polycrystalline film. © 1998 John Wiley & Sons, Ltd.