Details
| Original language | English |
|---|---|
| Pages (from-to) | 479-484 |
| Number of pages | 6 |
| Journal | Journal of molecular structure |
| Volume | 1195 |
| Early online date | 6 Jun 2019 |
| Publication status | Published - 5 Nov 2019 |
Abstract
The microwave rotational spectrum of the aromatic 2,3-difluorophenol (2,3-DFP) has been recorded and analyzed in the frequency range of 5–25 GHz using a pulsed-jet Fourier transform microwave spectrometer. Rotational transitions were measured for the parent, the 18O, and all six 13C singly substituted isotopologues in natural abundance as well as the deuterium enriched 2HO-species. In addition to the rotational and quartic centrifugal distortion parameters, the quadrupole coupling constants of the deuterium species were determined. The rotational constants for the parent species are obtained as A = 2313.37516(14) MHz, B = 1797.935693(62) MHz, C = 1011.695171(36) MHz. For the deuterated species, the 2H quadrupole coupling constants are χaa = −0.11693(80) MHz and (χbb−χcc) = 0.4112(14) MHz. The partial rs substitution structure as well as a semi-experimental r0 structure was determined from the rotational constants of the observed isotopologues. Both rs and r0 structures agree well with each other and with MP2/6-311++g(2d, 2p) and B3LYP/6-311++g(2d, 2p) predicted equilibrium structures with the biggest deviation in heavy atom bond lengths being 0.008 Å.
Keywords
- 2,3-Difluorophenol, Microwave spectroscopy, Molecular structure, Rotational spectrum, Supersonic jet
ASJC Scopus subject areas
- Chemistry(all)
- Analytical Chemistry
- Chemistry(all)
- Spectroscopy
- Chemistry(all)
- Organic Chemistry
- Chemistry(all)
- Inorganic Chemistry
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In: Journal of molecular structure, Vol. 1195, 05.11.2019, p. 479-484.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Supersonic jet microwave rotational spectrum of 2,3-difluorophenol
AU - Nair, K. P. Rajappan
AU - Herbers, Sven
AU - Dewald, David A.
AU - Wachsmuth, Dennis
AU - Grabow, Jens-Uwe
N1 - Funding information: We thank the Land Niedersachsen and the Deutsche Forschungsgemeinschaft ( DFG ) for financial support. DW acknowledges financial support from the Fonds der Chemischen Industry ( FCI ). We thank the Land Niedersachsen and the Deutsche Forschungsgemeinschaft (DFG) for financial support. DW acknowledges financial support from the Fonds der Chemischen Industry (FCI).
PY - 2019/11/5
Y1 - 2019/11/5
N2 - The microwave rotational spectrum of the aromatic 2,3-difluorophenol (2,3-DFP) has been recorded and analyzed in the frequency range of 5–25 GHz using a pulsed-jet Fourier transform microwave spectrometer. Rotational transitions were measured for the parent, the 18O, and all six 13C singly substituted isotopologues in natural abundance as well as the deuterium enriched 2HO-species. In addition to the rotational and quartic centrifugal distortion parameters, the quadrupole coupling constants of the deuterium species were determined. The rotational constants for the parent species are obtained as A = 2313.37516(14) MHz, B = 1797.935693(62) MHz, C = 1011.695171(36) MHz. For the deuterated species, the 2H quadrupole coupling constants are χaa = −0.11693(80) MHz and (χbb−χcc) = 0.4112(14) MHz. The partial rs substitution structure as well as a semi-experimental r0 structure was determined from the rotational constants of the observed isotopologues. Both rs and r0 structures agree well with each other and with MP2/6-311++g(2d, 2p) and B3LYP/6-311++g(2d, 2p) predicted equilibrium structures with the biggest deviation in heavy atom bond lengths being 0.008 Å.
AB - The microwave rotational spectrum of the aromatic 2,3-difluorophenol (2,3-DFP) has been recorded and analyzed in the frequency range of 5–25 GHz using a pulsed-jet Fourier transform microwave spectrometer. Rotational transitions were measured for the parent, the 18O, and all six 13C singly substituted isotopologues in natural abundance as well as the deuterium enriched 2HO-species. In addition to the rotational and quartic centrifugal distortion parameters, the quadrupole coupling constants of the deuterium species were determined. The rotational constants for the parent species are obtained as A = 2313.37516(14) MHz, B = 1797.935693(62) MHz, C = 1011.695171(36) MHz. For the deuterated species, the 2H quadrupole coupling constants are χaa = −0.11693(80) MHz and (χbb−χcc) = 0.4112(14) MHz. The partial rs substitution structure as well as a semi-experimental r0 structure was determined from the rotational constants of the observed isotopologues. Both rs and r0 structures agree well with each other and with MP2/6-311++g(2d, 2p) and B3LYP/6-311++g(2d, 2p) predicted equilibrium structures with the biggest deviation in heavy atom bond lengths being 0.008 Å.
KW - 2,3-Difluorophenol
KW - Microwave spectroscopy
KW - Molecular structure
KW - Rotational spectrum
KW - Supersonic jet
UR - http://www.scopus.com/inward/record.url?scp=85067235012&partnerID=8YFLogxK
U2 - 10.1016/j.molstruc.2019.06.004
DO - 10.1016/j.molstruc.2019.06.004
M3 - Article
AN - SCOPUS:85067235012
VL - 1195
SP - 479
EP - 484
JO - Journal of molecular structure
JF - Journal of molecular structure
SN - 0022-2860
ER -