Details
| Original language | English |
|---|---|
| Pages (from-to) | 46-50 |
| Number of pages | 5 |
| Journal | Journal of molecular spectroscopy |
| Volume | 337 |
| Early online date | 21 Apr 2017 |
| Publication status | Published - Jul 2017 |
Abstract
The microwave spectrum of 2,5-difluorotoluene was investigated in a pulsed Molecular Beam Fourier Transform Microwave (MB-FTMW) spectrometer in the frequency region 4.5–24 GHz. Rotational lines show large internal rotation splittings indicating that the potential barrier hindering internal rotation of the methyl group is comparatively low. The torsional splittings could be unambiguously identified and the potential barrier hindering internal rotation of the methyl top was determined. Rotational constants for the parent species, together with quartic centrifugal distortion terms were determined for a total of eight isotopologues, comprising the parent and all monosubstituted 13C species. Supporting ab initio (MP2) and density functional (B3LYP) calculations are provided. The experimental potential barrier V3 = 2580(12) J/mol compares satisfactorily with the ab initio prediction of 2568 J mol−1.
Keywords
- 2,5-difluorotoluene, Fourier transform microwave spectroscopy, Internal rotation, Molecular beam, Rotational spectrum
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Chemistry(all)
- Spectroscopy
- Chemistry(all)
- Physical and Theoretical Chemistry
Cite this
- Standard
- Harvard
- Apa
- Vancouver
- BibTeX
- RIS
In: Journal of molecular spectroscopy, Vol. 337, 07.2017, p. 46-50.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Internal rotation in halogenated toluenes
T2 - Rotational spectrum of 2,5-difluorotoluene
AU - Nair, K. P.Rajappan
AU - Wachsmuth, Dennis
AU - Grabow, Jens Uwe
AU - Lesarri, Alberto
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). AL thanks the Spanish MINECO-FEDER project CTQ2015-68148-C2-2P for funds. Publisher Copyright: © 2017 Elsevier Inc. Copyright: Copyright 2017 Elsevier B.V., All rights reserved.
PY - 2017/7
Y1 - 2017/7
N2 - The microwave spectrum of 2,5-difluorotoluene was investigated in a pulsed Molecular Beam Fourier Transform Microwave (MB-FTMW) spectrometer in the frequency region 4.5–24 GHz. Rotational lines show large internal rotation splittings indicating that the potential barrier hindering internal rotation of the methyl group is comparatively low. The torsional splittings could be unambiguously identified and the potential barrier hindering internal rotation of the methyl top was determined. Rotational constants for the parent species, together with quartic centrifugal distortion terms were determined for a total of eight isotopologues, comprising the parent and all monosubstituted 13C species. Supporting ab initio (MP2) and density functional (B3LYP) calculations are provided. The experimental potential barrier V3 = 2580(12) J/mol compares satisfactorily with the ab initio prediction of 2568 J mol−1.
AB - The microwave spectrum of 2,5-difluorotoluene was investigated in a pulsed Molecular Beam Fourier Transform Microwave (MB-FTMW) spectrometer in the frequency region 4.5–24 GHz. Rotational lines show large internal rotation splittings indicating that the potential barrier hindering internal rotation of the methyl group is comparatively low. The torsional splittings could be unambiguously identified and the potential barrier hindering internal rotation of the methyl top was determined. Rotational constants for the parent species, together with quartic centrifugal distortion terms were determined for a total of eight isotopologues, comprising the parent and all monosubstituted 13C species. Supporting ab initio (MP2) and density functional (B3LYP) calculations are provided. The experimental potential barrier V3 = 2580(12) J/mol compares satisfactorily with the ab initio prediction of 2568 J mol−1.
KW - 2,5-difluorotoluene
KW - Fourier transform microwave spectroscopy
KW - Internal rotation
KW - Molecular beam
KW - Rotational spectrum
UR - http://www.scopus.com/inward/record.url?scp=85018182773&partnerID=8YFLogxK
U2 - 10.1016/j.jms.2017.04.018
DO - 10.1016/j.jms.2017.04.018
M3 - Article
AN - SCOPUS:85018182773
VL - 337
SP - 46
EP - 50
JO - Journal of molecular spectroscopy
JF - Journal of molecular spectroscopy
SN - 0022-2852
ER -