Details
| Original language | English |
|---|---|
| Pages (from-to) | 543-550 |
| Number of pages | 8 |
| Journal | Canadian journal of physics |
| Volume | 98 |
| Issue number | 6 |
| Early online date | 17 Oct 2019 |
| Publication status | Published - 1 Jun 2020 |
Abstract
The microwave rotational spectra of 2,3,4- and 2,4,5-trifluorotoluenes, along with all 13C isotopic species in natural abundance, have been recorded in the frequency range 8–27 GHz employing pulsed-jet Fourier transform microwave spectroscopy. The analysis of the spectra in the lowest torsional state has yielded the rotational constants, centrifugal distortion constants, three-fold barrier to methyl rotation, and the direction of the internal rotation axis in the moment of inertia principal axes systems of these trifluorotoluenes. For both molecules, the molecular constants of their eight isotopologues have been used to obtain the substitution rs structures of the ring and the methyl-carbon. The potential barriers hindering the internal rotation of the methyl top in 2,3,4- and 2,4,5-trifluorotluene are 2.5878(80) and 2.2809(23) kJ/mol, respectively.
Keywords
- FTMW, Internal rotation, Microwave spectroscopy, Molecular structure, Trifluorotoluenes
ASJC Scopus subject areas
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In: Canadian journal of physics, Vol. 98, No. 6, 01.06.2020, p. 543-550.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Internal methyl rotation and molecular structure of trifluorotoluenes
T2 - Microwave rotational spectra of 2,3,4- and 2,4,5-trifluorotoluene
AU - Nair, K. P.Rajappan
AU - Herbers, Sven
AU - Obenchain, Daniel A.
AU - Grabow, Jens Uwe
PY - 2020/6/1
Y1 - 2020/6/1
N2 - The microwave rotational spectra of 2,3,4- and 2,4,5-trifluorotoluenes, along with all 13C isotopic species in natural abundance, have been recorded in the frequency range 8–27 GHz employing pulsed-jet Fourier transform microwave spectroscopy. The analysis of the spectra in the lowest torsional state has yielded the rotational constants, centrifugal distortion constants, three-fold barrier to methyl rotation, and the direction of the internal rotation axis in the moment of inertia principal axes systems of these trifluorotoluenes. For both molecules, the molecular constants of their eight isotopologues have been used to obtain the substitution rs structures of the ring and the methyl-carbon. The potential barriers hindering the internal rotation of the methyl top in 2,3,4- and 2,4,5-trifluorotluene are 2.5878(80) and 2.2809(23) kJ/mol, respectively.
AB - The microwave rotational spectra of 2,3,4- and 2,4,5-trifluorotoluenes, along with all 13C isotopic species in natural abundance, have been recorded in the frequency range 8–27 GHz employing pulsed-jet Fourier transform microwave spectroscopy. The analysis of the spectra in the lowest torsional state has yielded the rotational constants, centrifugal distortion constants, three-fold barrier to methyl rotation, and the direction of the internal rotation axis in the moment of inertia principal axes systems of these trifluorotoluenes. For both molecules, the molecular constants of their eight isotopologues have been used to obtain the substitution rs structures of the ring and the methyl-carbon. The potential barriers hindering the internal rotation of the methyl top in 2,3,4- and 2,4,5-trifluorotluene are 2.5878(80) and 2.2809(23) kJ/mol, respectively.
KW - FTMW
KW - Internal rotation
KW - Microwave spectroscopy
KW - Molecular structure
KW - Trifluorotoluenes
UR - http://www.scopus.com/inward/record.url?scp=85086073069&partnerID=8YFLogxK
U2 - 10.1139/cjp-2019-0477
DO - 10.1139/cjp-2019-0477
M3 - Article
AN - SCOPUS:85086073069
VL - 98
SP - 543
EP - 550
JO - Canadian journal of physics
JF - Canadian journal of physics
SN - 0008-4204
IS - 6
ER -