Details
| Original language | English |
|---|---|
| Article number | 154305 |
| Journal | Journal of Chemical Physics |
| Volume | 134 |
| Issue number | 15 |
| Publication status | Published - 21 Apr 2011 |
Abstract
The pure rotational spectra of the bicyclic aromatic nitrogen heterocycle molecules, quinazoline, quinoxaline, and phthalazine, have been recorded and assigned in the region 13-87 GHz. An analysis, guided by ab initio molecular orbital predictions, of frequency-scanned Stark modulated, jet-cooled millimeter wave absorption spectra (48-87 GHz) yielded a preliminary set of rotational and centrifugal distortion constants. Subsequent spectral analysis at higher resolution was carried out with Fourier transform microwave (FT-MW) spectroscopy (13-18 GHz) of a supersonic rotationally cold molecular beam. The high spectral resolution of the FT-MW instrument provided an improved set of rotational and centrifugal distortion constants together with nitrogen quadrupole coupling constants for all three species. Density functional theory calculations at the B3LYP6-311+G** level of theory closely predict rotational constants and are useful in predicting quadrupole coupling constants and dipole moments for such species.
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In: Journal of Chemical Physics, Vol. 134, No. 15, 154305, 21.04.2011.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Fourier transform microwave and millimeter wave spectroscopy of quinazoline, quinoxaline, and phthalazine
AU - McNaughton, Don
AU - Godfrey, Peter D.
AU - Jahn, Michaela K.
AU - Dewald, David A.
AU - Grabow, Jens Uwe
N1 - Funding Information: We gratefully acknowledge support from Australian Research Council, Australian Academy of Science (DMcN) and the Deutsche Forschungsgemeinschaft, the Land Niedersachsen (J.-U.G).
PY - 2011/4/21
Y1 - 2011/4/21
N2 - The pure rotational spectra of the bicyclic aromatic nitrogen heterocycle molecules, quinazoline, quinoxaline, and phthalazine, have been recorded and assigned in the region 13-87 GHz. An analysis, guided by ab initio molecular orbital predictions, of frequency-scanned Stark modulated, jet-cooled millimeter wave absorption spectra (48-87 GHz) yielded a preliminary set of rotational and centrifugal distortion constants. Subsequent spectral analysis at higher resolution was carried out with Fourier transform microwave (FT-MW) spectroscopy (13-18 GHz) of a supersonic rotationally cold molecular beam. The high spectral resolution of the FT-MW instrument provided an improved set of rotational and centrifugal distortion constants together with nitrogen quadrupole coupling constants for all three species. Density functional theory calculations at the B3LYP6-311+G** level of theory closely predict rotational constants and are useful in predicting quadrupole coupling constants and dipole moments for such species.
AB - The pure rotational spectra of the bicyclic aromatic nitrogen heterocycle molecules, quinazoline, quinoxaline, and phthalazine, have been recorded and assigned in the region 13-87 GHz. An analysis, guided by ab initio molecular orbital predictions, of frequency-scanned Stark modulated, jet-cooled millimeter wave absorption spectra (48-87 GHz) yielded a preliminary set of rotational and centrifugal distortion constants. Subsequent spectral analysis at higher resolution was carried out with Fourier transform microwave (FT-MW) spectroscopy (13-18 GHz) of a supersonic rotationally cold molecular beam. The high spectral resolution of the FT-MW instrument provided an improved set of rotational and centrifugal distortion constants together with nitrogen quadrupole coupling constants for all three species. Density functional theory calculations at the B3LYP6-311+G** level of theory closely predict rotational constants and are useful in predicting quadrupole coupling constants and dipole moments for such species.
UR - http://www.scopus.com/inward/record.url?scp=79955444829&partnerID=8YFLogxK
U2 - 10.1063/1.3580770
DO - 10.1063/1.3580770
M3 - Article
AN - SCOPUS:79955444829
VL - 134
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 15
M1 - 154305
ER -