The microwave spectrum of 2-methylthiazole: 14N nuclear quadrupole coupling and methyl internal rotation

The rotational spectrum of 2-methylthiazole was recorded using two pulsed molecular jet Fourier transform microwave spectrometers operating in the frequency range of 2–40 GHz. Due to the internal rotation of the methyl group, all rotational transitions were split into A and E symmetry species lines,...

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Veröffentlicht in:The Journal of chemical physics 2020-04, Vol.152 (13), p.134306-134306
Hauptverfasser: Nguyen, Thuy, Van, Vinh, Gutlé, Claudine, Stahl, Wolfgang, Schwell, Martin, Kleiner, Isabelle, Nguyen, Ha Vinh Lam
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Sprache:eng
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Zusammenfassung:The rotational spectrum of 2-methylthiazole was recorded using two pulsed molecular jet Fourier transform microwave spectrometers operating in the frequency range of 2–40 GHz. Due to the internal rotation of the methyl group, all rotational transitions were split into A and E symmetry species lines, which were analyzed using the programs XIAM and BELGI-Cs-hyperfine, yielding a methyl torsional barrier of 34.796 75(18) cm−1. This value was compared with that found in other monomethyl substituted aromatic five-membered rings. The 14N quadrupole coupling constants were accurately determined to be χaa = 0.5166(20) MHz, χbb − χcc = −5.2968(50) MHz, and χab = −2.297(10) MHz by fitting 531 hyperfine components. The experimental results were supplemented by quantum chemical calculations.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.5142857