Details
| Original language | English |
|---|---|
| Pages (from-to) | 37-42 |
| Number of pages | 6 |
| Journal | Journal of molecular spectroscopy |
| Volume | 349 |
| Early online date | 25 Apr 2018 |
| Publication status | Published - Jul 2018 |
Abstract
The microwave rotational spectrum of 2,3-difluorotoluene has been studied by pulsed supersonic jet using Fourier transform microwave spectroscopy. 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 2518.70(15) J/mol. The ground-state rotational parameters for the parent and seven 13C isotopic species in natural abundance were determined with high accuracy, including all quartic centrifugal distortion constants. The molecular structure was derived using the substitution (rs) method. From the rotational constants of the different isotopic species the rs structure as well as the r0 structure was determined. Supporting ab initio (MP2) and DFT (B3LYP) calculations provided comparative values for the potential barrier and molecular parameters.
Keywords
- 2,3-difluorotoluene, Internal rotation, Large amplitude motions, Microwave spectroscopy, Molecular structure, Rotational spectroscopy
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. 349, 07.2018, p. 37-42.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Internal rotation in halogenated toluenes
T2 - Rotational spectrum of 2,3-difluorotoluene
AU - Nair, K. P.Rajappan
AU - Herbers, Sven
AU - Grabow, Jens Uwe
AU - Lesarri, Alberto
N1 - Funding Information: The authors would like to thank the Land Niedersachsen and the Deutsche Forschungsgemeinschaft (DFG) for funding. AL thanks the Spanish MINECO-FEDER project CTQ2015-68148-C2-2P for funds. Also we want to acknowledge the support of the cluster service team at the Leibniz University IT services (LUIS) of Hannover, Germany in the course of this work. Publisher Copyright: © 2018 Elsevier Inc. Copyright: Copyright 2018 Elsevier B.V., All rights reserved.
PY - 2018/7
Y1 - 2018/7
N2 - The microwave rotational spectrum of 2,3-difluorotoluene has been studied by pulsed supersonic jet using Fourier transform microwave spectroscopy. 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 2518.70(15) J/mol. The ground-state rotational parameters for the parent and seven 13C isotopic species in natural abundance were determined with high accuracy, including all quartic centrifugal distortion constants. The molecular structure was derived using the substitution (rs) method. From the rotational constants of the different isotopic species the rs structure as well as the r0 structure was determined. Supporting ab initio (MP2) and DFT (B3LYP) calculations provided comparative values for the potential barrier and molecular parameters.
AB - The microwave rotational spectrum of 2,3-difluorotoluene has been studied by pulsed supersonic jet using Fourier transform microwave spectroscopy. 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 2518.70(15) J/mol. The ground-state rotational parameters for the parent and seven 13C isotopic species in natural abundance were determined with high accuracy, including all quartic centrifugal distortion constants. The molecular structure was derived using the substitution (rs) method. From the rotational constants of the different isotopic species the rs structure as well as the r0 structure was determined. Supporting ab initio (MP2) and DFT (B3LYP) calculations provided comparative values for the potential barrier and molecular parameters.
KW - 2,3-difluorotoluene
KW - Internal rotation
KW - Large amplitude motions
KW - Microwave spectroscopy
KW - Molecular structure
KW - Rotational spectroscopy
UR - http://www.scopus.com/inward/record.url?scp=85046342037&partnerID=8YFLogxK
U2 - 10.1016/j.jms.2018.04.007
DO - 10.1016/j.jms.2018.04.007
M3 - Article
AN - SCOPUS:85046342037
VL - 349
SP - 37
EP - 42
JO - Journal of molecular spectroscopy
JF - Journal of molecular spectroscopy
SN - 0022-2852
ER -