Details
| Original language | English |
|---|---|
| Article number | 118709 |
| Journal | Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy |
| Volume | 242 |
| Early online date | 20 Jul 2020 |
| Publication status | Published - 5 Dec 2020 |
Abstract
The rotational spectra of 3-fluorotoluene and its seven 13C isotopic species have been recorded at natural abundance in the frequency range from 4 to 26 GHz using a pulsed molecular jet Fourier transform microwave spectrometer. The molecular structure comprising bond lengths and angles as well as parameters describing the methyl torsion were determined with high accuracy. Due to the very low torsional barrier of 17 cm−1, the lowest torsional states of the vibrational ground state exhibited large splittings in the spectrum, which were modeled satisfactorily with a modified version of the program XIAM and the program aixPAM, both developed to treat the methyl internal rotation effects. They were also applied to refit the microwave data of 3,4-difluorotoluene to standard deviations close to measurement accuracy.
Keywords
- 3,4-Difluorotoluene, Internal rotation, Large amplitude motion, Microwave spectroscopy
ASJC Scopus subject areas
- Chemistry(all)
- Analytical Chemistry
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Physics and Astronomy(all)
- Instrumentation
- Chemistry(all)
- Spectroscopy
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In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 242, 118709, 05.12.2020.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - The structure and low-barrier methyl torsion of 3-fluorotoluene
AU - Nair, K. P.Rajappan
AU - Herbers, Sven
AU - Nguyen, Ha Vinh Lam
AU - Grabow, Jens Uwe
N1 - Funding Information: The authors thank the Land Niedersachsen and the Deutsche Forschungsgemeinschaft (DFG) for funding. This work was supported by the Agence Nationale de la Recherche ANR (project ID ANR-18-CE29-0011 ).
PY - 2020/12/5
Y1 - 2020/12/5
N2 - The rotational spectra of 3-fluorotoluene and its seven 13C isotopic species have been recorded at natural abundance in the frequency range from 4 to 26 GHz using a pulsed molecular jet Fourier transform microwave spectrometer. The molecular structure comprising bond lengths and angles as well as parameters describing the methyl torsion were determined with high accuracy. Due to the very low torsional barrier of 17 cm−1, the lowest torsional states of the vibrational ground state exhibited large splittings in the spectrum, which were modeled satisfactorily with a modified version of the program XIAM and the program aixPAM, both developed to treat the methyl internal rotation effects. They were also applied to refit the microwave data of 3,4-difluorotoluene to standard deviations close to measurement accuracy.
AB - The rotational spectra of 3-fluorotoluene and its seven 13C isotopic species have been recorded at natural abundance in the frequency range from 4 to 26 GHz using a pulsed molecular jet Fourier transform microwave spectrometer. The molecular structure comprising bond lengths and angles as well as parameters describing the methyl torsion were determined with high accuracy. Due to the very low torsional barrier of 17 cm−1, the lowest torsional states of the vibrational ground state exhibited large splittings in the spectrum, which were modeled satisfactorily with a modified version of the program XIAM and the program aixPAM, both developed to treat the methyl internal rotation effects. They were also applied to refit the microwave data of 3,4-difluorotoluene to standard deviations close to measurement accuracy.
KW - 3,4-Difluorotoluene
KW - Internal rotation
KW - Large amplitude motion
KW - Microwave spectroscopy
UR - http://www.scopus.com/inward/record.url?scp=85088651699&partnerID=8YFLogxK
U2 - 10.1016/j.saa.2020.118709
DO - 10.1016/j.saa.2020.118709
M3 - Article
C2 - 32736224
AN - SCOPUS:85088651699
VL - 242
JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
SN - 1386-1425
M1 - 118709
ER -