The low internal rotation barriers of halogenated toluenes: Rotational spectrum of 2,4-difluorotoluene

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autoren

  • K. P.Rajappan Nair
  • Sven Herbers
  • Daniel A. Obenchain
  • Jens Uwe Grabow
  • Alberto Lesarri

Organisationseinheiten

Externe Organisationen

  • Universidad de Valladolid
  • Manipal Academy of Higher Education (MAHE)
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Details

OriginalspracheEnglisch
Seiten (von - bis)21-26
Seitenumfang6
FachzeitschriftJournal of molecular spectroscopy
Jahrgang344
Frühes Online-Datum5 Okt. 2017
PublikationsstatusVeröffentlicht - Feb. 2018

Abstract

The rotational spectrum of 2,4-difluorotoluene in the region 5–25 GHz 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 threefold (V3) potential barrier hindering the internal rotation of the methyl top was determined as 2.80144 (82) kJ/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 electric dipole moment μ = 1.805(42) D was obtained from Stark effect measurements. The molecular structure was derived using the substitution (rs) method. Supporting ab initio (MP2) calculations provided comparative values for the potential barrier and molecular parameters.

ASJC Scopus Sachgebiete

Zitieren

The low internal rotation barriers of halogenated toluenes: Rotational spectrum of 2,4-difluorotoluene. / Nair, K. P.Rajappan; Herbers, Sven; Obenchain, Daniel A. et al.
in: Journal of molecular spectroscopy, Jahrgang 344, 02.2018, S. 21-26.

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Nair KPR, Herbers S, Obenchain DA, Grabow JU, Lesarri A. The low internal rotation barriers of halogenated toluenes: Rotational spectrum of 2,4-difluorotoluene. Journal of molecular spectroscopy. 2018 Feb;344:21-26. Epub 2017 Okt 5. doi: 10.1016/j.jms.2017.10.003
Nair, K. P.Rajappan ; Herbers, Sven ; Obenchain, Daniel A. et al. / The low internal rotation barriers of halogenated toluenes : Rotational spectrum of 2,4-difluorotoluene. in: Journal of molecular spectroscopy. 2018 ; Jahrgang 344. S. 21-26.
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abstract = "The rotational spectrum of 2,4-difluorotoluene in the region 5–25 GHz 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 threefold (V3) potential barrier hindering the internal rotation of the methyl top was determined as 2.80144 (82) kJ/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 electric dipole moment μ = 1.805(42) D was obtained from Stark effect measurements. The molecular structure was derived using the substitution (rs) method. Supporting ab initio (MP2) calculations provided comparative values for the potential barrier and molecular parameters.",
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Download

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T2 - Rotational spectrum of 2,4-difluorotoluene

AU - Nair, K. P.Rajappan

AU - Herbers, Sven

AU - Obenchain, Daniel A.

AU - Grabow, Jens Uwe

AU - Lesarri, Alberto

N1 - Funding Information: The authors would like to thank the Land Niedersachsen and the Deutsche Forschungsgemeinschaft – Germany (DFG) for funding. AL thanks the Spanish MINECO-FEDER project CTQ2015-68148-C2-2P for funds. DAO thanks the Alexander von Humboldt Foundation – Germany for the award of a fellowship.

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AB - The rotational spectrum of 2,4-difluorotoluene in the region 5–25 GHz 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 threefold (V3) potential barrier hindering the internal rotation of the methyl top was determined as 2.80144 (82) kJ/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 electric dipole moment μ = 1.805(42) D was obtained from Stark effect measurements. The molecular structure was derived using the substitution (rs) method. Supporting ab initio (MP2) calculations provided comparative values for the potential barrier and molecular parameters.

KW - 2,4-Difluorotoluene

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