The microwave spectrum of 2-methylthiazole: N nuclear quadrupole coupling and methyl internal rotation
Journal of Chemical Physics, ISSN: 0021-9606, Vol: 152, Issue: 13, Page: 134306
2020
- 18Citations
- 6Captures
- 2Mentions
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Metrics Details
- Citations18
- Citation Indexes18
- 18
- CrossRef11
- Captures6
- Readers6
- Mentions2
- References2
- Wikipedia2
Article Description
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-C-hyperfine, yielding a methyl torsional barrier of 34.796 75(18) cm. This value was compared with that found in other monomethyl substituted aromatic five-membered rings. The N quadrupole coupling constants were accurately determined to be χ = 0.5166(20) MHz, χ-χ =-5.2968(50) MHz, and χ =-2.297(10) MHz by fitting 531 hyperfine components. The experimental results were supplemented by quantum chemical calculations.
Bibliographic Details
AIP Publishing
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