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The smell of coffee: the carbon atom microwave structure of coffee furanone validated by quantum chemistry

Abstract : The rotational spectra of coffee furanone (2-methyltetrahydrofuran-3-one) have been measured in the frequency range from 2.0 to 26.5 GHz using a molecular jet Fourier transform microwave spectrometer. Quantum chemical calculations used for the conformational analysis yielded two stable twist conformers, which were described using the Cremer-Pople notation for five-membered rings. The experimental spectrum of the more stable conformer with the methyl group in equatorial position was assigned and fitted using a rigid rotor model with centrifugal distortion corrections. The spectra of all five 13C-isotopologues could be observed in natural abundance. The carbon atom structure was experimentally deduced using Kraitchman's equations and compared with the structure calculated by quantum chemistry.
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https://hal.u-pec.fr//hal-03183013
Contributor : Ha Vinh Lam Nguyen <>
Submitted on : Friday, March 26, 2021 - 6:59:13 PM
Last modification on : Thursday, April 15, 2021 - 3:08:17 PM

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Vinh Van, Wolfgang Stahl, Minh Tuyen Nguyen, Ha Vinh Lam Nguyen. The smell of coffee: the carbon atom microwave structure of coffee furanone validated by quantum chemistry. Canadian Journal of Physics, NRC Research Press, 2020, 98 (6), pp.538-542. ⟨10.1139/cjp-2019-0475⟩. ⟨hal-03183013⟩

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