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The torsional barriers of two equivalent methyl internal rotations in 2,5-dimethylfuran investigated by microwave spectroscopy

Abstract : The microwave spectrum of 2,5-dimethylfuran was recorded using two pulsed molecular jet Fourier transform microwave spectrometers which cover the frequency range from 2-40 GHz. The internal rotations of two equivalent methyl tops with a barrier height of approximately 439.15 cm−1 introduce torsional splittings of all rotational transitions in the spectrum. For the spectral analysis, two different computer programs were applied and compared, the PAM-C2v-2tops code based on the principal axis method which treats several torsional states simultaneously, and the XIAM code based on the combined axis method, yielding accurate rotational and centrifugal distortion constants. The experimental work was supplemented by quantum chemical calculations. Two-dimensional potential energy surfaces depending on the torsional angles of both methyl groups were calculated and parametrized.
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https://hal.archives-ouvertes.fr/hal-03183074
Contributor : Ha Vinh Lam Nguyen Connect in order to contact the contributor
Submitted on : Friday, March 26, 2021 - 9:08:56 PM
Last modification on : Tuesday, October 19, 2021 - 6:59:31 PM
Long-term archiving on: : Sunday, June 27, 2021 - 7:19:53 PM

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Vinh Van, Jonas Bruckhuisen, Wolfgang Stahl, Vadim Ilyushin, Ha Vinh Lam Nguyen. The torsional barriers of two equivalent methyl internal rotations in 2,5-dimethylfuran investigated by microwave spectroscopy. Journal of Molecular Spectroscopy, Elsevier, 2018, 343, pp.121-125. ⟨10.1016/j.jms.2017.11.007⟩. ⟨hal-03183074⟩

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