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\title{COUPLED METHYL INTERNAL ROTATIONS IN HETEROCYLIC MOLECULES: THE MICROWAVE SPECTRA OF 2,4-DIMETHYLPYRROLE AND 2,3-DIMETHYLFURAN}

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\author{\underline{\FirstName M.~G. \LastName BARTH}$^{1}$,
 \FirstName M. \LastName SCHWELL$^{1}$,
 \FirstName I. \LastName KLEINER$^{2}$,
 \FirstName G. \LastName BRANNYS$^{3}$,
 \FirstName H.~V.~L. \LastName NGUYEN$^{1,4}$}
\address{$^{1}$Univ Paris Est Creteil and Universit\'e Paris Cit\'e, CNRS, LISA, F-94010 Cr\'eteil, France, $^{2}$Universit\'e Paris Cit\'e and Univ Paris Est Creteil, CNRS, LISA, F-75013 Paris, France, $^{3}$ Institute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, D-52074 Aachen, Germany, $^{4}$ Institut Universitaire de France (IUF), F-75231 Paris, France } 

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\fancyhead[C]{{\footnotesize \textit{HRMS, 28th Colloquium, Dijon, France,
  Aug. 28 - Sept. 1, 2023}}}
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\category {4}
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The rotational spectra of the three isomers of methylpyrrole\footnote{\href{https://doi.org/10.1016/S0022-2860(02)00082-0}{doi:10.1016/S0022-2860(02)00082-0}, J. Makarewicz, S. Huber, B. Brupbacher-Gatehouse, A. Bauder, J. Mol. Struct. 612, 117 (2002).}$^,$\footnote{\href{https://doi.org/10.1080/00268976.2019.1668572}{doi:10.1080/00268976.2019.1668572}, T. Nguyen, C. Dindic, W. Stahl, H.V.L. Nguyen, I. Kleiner, Mol. Phys. 118, 1668572 (2020).}$^,$\footnote{\href{https://doi.org/10.1016/j.jms.2020.111351}{doi:10.1016/j.jms.2020.111351}, T. Nguyen, W. Stahl, H.V.L. Nguyen, I. Kleiner, J. Mol. Spectrosc. 372, 111351 (2020).} and 2,5-dimethyl-pyrrole\footnote{\href{https://doi.org/10.1063/5.0049418}{doi:10.1063/5.0049418}, T. Nguyen, W. Stahl, H.V.L. Nguyen, I. Kleiner, J. Chem. Phys. 154, 204304 (2021).} as well as those of the two isomers of methylfuran\footnote{\href{https://doi.org/10.1063/1.1671739}{doi:10.1063/1.1671739}, W.G. Norris, L.C. Krisher, J. Chem. Phys. 51, 403 (1969).}$^,$\footnote{\href{https://doi.org/10.1246/bcsj.44.2344}{doi:10.1246/bcsj.44.2344}, T. Ogata, K. Kozima, Bull. Chem. Soc. Jpn. 44, 2344-2346 (1971).} and 2,5-dimethylfuran\footnote{\href{https://doi.org/10.1016/j.jms.2017.11.007}{doi:10.1016/j.jms.2017.11.007}, V. Van, J. Bruckhuisen, W. Stahl, V. Ilyushin, H.V.L. Nguyen, J. Mol. Spectrosc. 343, 121-125 (2018).} have been investigated. In both series, the effects of methyl internal rotations were observed. The barrier hindering the methyl torsion are mainly impacted by the positions of the methyl groups on the aromatic ring, which do not only reflect the steric but also electronic properties of the molecules.

In the present work, we studied two further cases with two methyl tops, 2,3-dimethylfuran and 2,4-dimethylpyrrole. The spectra were measured using a molecular jet Fourier transform microwave spectrometer operating from 2 to 26.5 GHz. The barriers to internal rotation were determined for both molecules. The hyperfine splittings due to the quadrupole coupling of the $^{14}$N nucleus in 2,4-dimethylpyrrole were fully resolved. The quadrupole coupling constants $\chi_{aa}$, $\chi_{bb}$, and $\chi_{cc}$ were determined with high accuracy and calculated well using Bailey\textquotesingle s method.\footnote{\href{https://doi:10.1016/S0301-0104(99)00342-0}{doi:10.1016/S0301-0104(99)00342-0}, W. C. Bailey, Chem. Phys. 252, 57 (2000).} The obtained barriers were finally compared to those found for other molecules in the series to observe a trend for methyl internal rotational barriers in pyrrole and furan derivatives.


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