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

Abstract : 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 34.79675(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.
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https://hal.u-pec.fr//hal-03182750
Contributor : Ha Vinh Lam Nguyen <>
Submitted on : Friday, March 26, 2021 - 3:45:38 PM
Last modification on : Thursday, April 15, 2021 - 3:08:17 PM

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Thuy Nguyen, Vinh Van, Claudine Gutlé, Wolfgang Stahl, Martin Schwell, et al.. The microwave spectrum of 2-methylthiazole: 14N nuclear quadrupole coupling and methyl internal rotation. Journal of Chemical Physics, American Institute of Physics, 2020, 152 (13), pp.134306. ⟨10.1063/1.5142857⟩. ⟨hal-03182750⟩

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