The structure and low-barrier methyl torsion of 3-fluorotoluene

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

Autoren

  • K. P.Rajappan Nair
  • Sven Herbers
  • Ha Vinh Lam Nguyen
  • Jens Uwe Grabow

Organisationseinheiten

Externe Organisationen

  • Manipal Academy of Higher Education (MAHE)
  • Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA)
Forschungs-netzwerk anzeigen

Details

OriginalspracheEnglisch
Aufsatznummer118709
FachzeitschriftSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Jahrgang242
Frühes Online-Datum20 Juli 2020
PublikationsstatusVeröffentlicht - 5 Dez. 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.

ASJC Scopus Sachgebiete

Zitieren

The structure and low-barrier methyl torsion of 3-fluorotoluene. / Nair, K. P.Rajappan; Herbers, Sven; Nguyen, Ha Vinh Lam et al.
in: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Jahrgang 242, 118709, 05.12.2020.

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

Nair KPR, Herbers S, Nguyen HVL, Grabow JU. The structure and low-barrier methyl torsion of 3-fluorotoluene. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2020 Dez 5;242:118709. Epub 2020 Jul 20. doi: 10.1016/j.saa.2020.118709
Nair, K. P.Rajappan ; Herbers, Sven ; Nguyen, Ha Vinh Lam et al. / The structure and low-barrier methyl torsion of 3-fluorotoluene. in: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2020 ; Jahrgang 242.
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title = "The structure and low-barrier methyl torsion of 3-fluorotoluene",
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.",
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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 ).

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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

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JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

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