Details
| Original language | English |
|---|---|
| Pages (from-to) | 19-25 |
| Number of pages | 7 |
| Journal | Journal of molecular spectroscopy |
| Volume | 355 |
| Early online date | 22 Nov 2018 |
| Publication status | Published - Jan 2019 |
Abstract
The rotational spectrum of 3,4-difluorotoluene, final in the series of difluorotoluenes to be studied in the microwave region, has been investigated using Fourier transform microwave spectroscopy on a pulsed supersonic jet in the region 5–25 GHz. The tunneling splitting due to the methyl internal rotation in the ground torsional state could be unambiguously identified and the three-fold (V3) potential barrier hindering the internal rotation of the methyl top was determined as 406.280(37) J mol−1. The ground-state rotational constants for the parent and seven 13C isotopic species in natural abundance were determined with high accuracy. The electric dipole moment μ = 3.0396 (51) D was obtained from Stark effect measurements. The structure of the C-atom frame was derived using the substitution (rs) method. Supporting ab initio (B3LYP/MP2) calculations provided comparative values for the potential barrier and molecular parameters.
Keywords
- 3,4-Difluorotoluene, Internal rotation, Microwave spectroscopy, Molecular structure
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. 355, 01.2019, p. 19-25.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Structure and methyl torsion of halogenated toluenes
T2 - Rotational spectrum of 3,4-difluorotoluene
AU - Nair, K. P. Rajappan
AU - Herbers, Sven
AU - Grabow, Jens-Uwe
N1 - Funding Information: The authors would like to thank the Land Niedersachsen and the Deutsche Forschungsgemeinschaft (DFG) for funding.
PY - 2019/1
Y1 - 2019/1
N2 - The rotational spectrum of 3,4-difluorotoluene, final in the series of difluorotoluenes to be studied in the microwave region, has been investigated using Fourier transform microwave spectroscopy on a pulsed supersonic jet in the region 5–25 GHz. The tunneling splitting due to the methyl internal rotation in the ground torsional state could be unambiguously identified and the three-fold (V3) potential barrier hindering the internal rotation of the methyl top was determined as 406.280(37) J mol−1. The ground-state rotational constants for the parent and seven 13C isotopic species in natural abundance were determined with high accuracy. The electric dipole moment μ = 3.0396 (51) D was obtained from Stark effect measurements. The structure of the C-atom frame was derived using the substitution (rs) method. Supporting ab initio (B3LYP/MP2) calculations provided comparative values for the potential barrier and molecular parameters.
AB - The rotational spectrum of 3,4-difluorotoluene, final in the series of difluorotoluenes to be studied in the microwave region, has been investigated using Fourier transform microwave spectroscopy on a pulsed supersonic jet in the region 5–25 GHz. The tunneling splitting due to the methyl internal rotation in the ground torsional state could be unambiguously identified and the three-fold (V3) potential barrier hindering the internal rotation of the methyl top was determined as 406.280(37) J mol−1. The ground-state rotational constants for the parent and seven 13C isotopic species in natural abundance were determined with high accuracy. The electric dipole moment μ = 3.0396 (51) D was obtained from Stark effect measurements. The structure of the C-atom frame was derived using the substitution (rs) method. Supporting ab initio (B3LYP/MP2) calculations provided comparative values for the potential barrier and molecular parameters.
KW - 3,4-Difluorotoluene
KW - Internal rotation
KW - Microwave spectroscopy
KW - Molecular structure
UR - http://www.scopus.com/inward/record.url?scp=85057243000&partnerID=8YFLogxK
U2 - 10.1016/j.jms.2018.11.007
DO - 10.1016/j.jms.2018.11.007
M3 - Article
AN - SCOPUS:85057243000
VL - 355
SP - 19
EP - 25
JO - Journal of molecular spectroscopy
JF - Journal of molecular spectroscopy
SN - 0022-2852
ER -