Details
| Original language | English |
|---|---|
| Pages (from-to) | 23-26 |
| Number of pages | 4 |
| Journal | Journal of molecular spectroscopy |
| Volume | 335 |
| Early online date | 10 Jan 2017 |
| Publication status | Published - May 2017 |
Abstract
The microwave spectrum of the cis form of aromatic 2,4-difluorophenol (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 and all unique single 13C substituted isotopologues and 18O in natural abundance and on enriched deuterium species on the hydroxyl group. The rotational (MHz), centrifugal distortion (kHz), and quadrupole coupling constants (MHz) in deuterium species were determined. The rotational constants for the parent species are obtained as A = 3125.04158(43) MHz, B = 1290.154481(54) MHz, C = 913.197424(36) MHz, DJ = 0.020899(162) kHz, DK = 0.9456(100) kHz, DJK = 0.09273(65) kHz, d1 = −0.00794(14) kHz, d2 = −0.002356(93) kHz and for the deuterated species A = 3125.38579(44) MHz, B = 1261.749784(48) MHz, C = 898.927184(27) MHz, DJ = 0.02096(19) kHz, DK = 0.379(74) kHz, DJK = 0.0880(11) kHz, d1 = −0.00691(11) kHz, d2 = −0.00183(11) kHz. The deuterium quadrupole coupling constants are χaa = −0.0109(33) MHz, and (χbb − χcc) = 0.2985(59) MHz. The rs substitution structure was determined using the measured rotational constants of the isotopologues, a nonlinear least squares fit was performed to obtain the best fit gas phase r0 effective structure. Supporting ab initio (MP2) and density functional calculations provided consistent values for the rotational parameters, and molecular structure.
Keywords
- 2,4-Difluorophenol, Microwave spectroscopy, Molecular structure, Rotational spectrum, Supersonic jet
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Chemistry(all)
- Spectroscopy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of molecular spectroscopy, Vol. 335, 05.2017, p. 23-26.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Supersonic jet cooled rotational spectrum of 2,4-difluorophenol
AU - Nair, K. P.Rajappan
AU - Dewald, David
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). Publisher Copyright: © 2017 Elsevier Inc. Copyright: Copyright 2017 Elsevier B.V., All rights reserved.
PY - 2017/5
Y1 - 2017/5
N2 - The microwave spectrum of the cis form of aromatic 2,4-difluorophenol (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 and all unique single 13C substituted isotopologues and 18O in natural abundance and on enriched deuterium species on the hydroxyl group. The rotational (MHz), centrifugal distortion (kHz), and quadrupole coupling constants (MHz) in deuterium species were determined. The rotational constants for the parent species are obtained as A = 3125.04158(43) MHz, B = 1290.154481(54) MHz, C = 913.197424(36) MHz, DJ = 0.020899(162) kHz, DK = 0.9456(100) kHz, DJK = 0.09273(65) kHz, d1 = −0.00794(14) kHz, d2 = −0.002356(93) kHz and for the deuterated species A = 3125.38579(44) MHz, B = 1261.749784(48) MHz, C = 898.927184(27) MHz, DJ = 0.02096(19) kHz, DK = 0.379(74) kHz, DJK = 0.0880(11) kHz, d1 = −0.00691(11) kHz, d2 = −0.00183(11) kHz. The deuterium quadrupole coupling constants are χaa = −0.0109(33) MHz, and (χbb − χcc) = 0.2985(59) MHz. The rs substitution structure was determined using the measured rotational constants of the isotopologues, a nonlinear least squares fit was performed to obtain the best fit gas phase r0 effective structure. Supporting ab initio (MP2) and density functional calculations provided consistent values for the rotational parameters, and molecular structure.
AB - The microwave spectrum of the cis form of aromatic 2,4-difluorophenol (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 and all unique single 13C substituted isotopologues and 18O in natural abundance and on enriched deuterium species on the hydroxyl group. The rotational (MHz), centrifugal distortion (kHz), and quadrupole coupling constants (MHz) in deuterium species were determined. The rotational constants for the parent species are obtained as A = 3125.04158(43) MHz, B = 1290.154481(54) MHz, C = 913.197424(36) MHz, DJ = 0.020899(162) kHz, DK = 0.9456(100) kHz, DJK = 0.09273(65) kHz, d1 = −0.00794(14) kHz, d2 = −0.002356(93) kHz and for the deuterated species A = 3125.38579(44) MHz, B = 1261.749784(48) MHz, C = 898.927184(27) MHz, DJ = 0.02096(19) kHz, DK = 0.379(74) kHz, DJK = 0.0880(11) kHz, d1 = −0.00691(11) kHz, d2 = −0.00183(11) kHz. The deuterium quadrupole coupling constants are χaa = −0.0109(33) MHz, and (χbb − χcc) = 0.2985(59) MHz. The rs substitution structure was determined using the measured rotational constants of the isotopologues, a nonlinear least squares fit was performed to obtain the best fit gas phase r0 effective structure. Supporting ab initio (MP2) and density functional calculations provided consistent values for the rotational parameters, and molecular structure.
KW - 2,4-Difluorophenol
KW - Microwave spectroscopy
KW - Molecular structure
KW - Rotational spectrum
KW - Supersonic jet
UR - http://www.scopus.com/inward/record.url?scp=85009929082&partnerID=8YFLogxK
U2 - 10.1016/j.jms.2017.01.003
DO - 10.1016/j.jms.2017.01.003
M3 - Article
AN - SCOPUS:85009929082
VL - 335
SP - 23
EP - 26
JO - Journal of molecular spectroscopy
JF - Journal of molecular spectroscopy
SN - 0022-2852
ER -