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Article Dans Une Revue Journal of Physical Chemistry A Année : 2014

Methyl Internal Rotation in the Microwave Spectrum of Vinyl Acetate

Résumé

The rotational spectrum of vinyl acetate, CH3(CO)OCH=CH2, was measured using two molecular beam Fourier transform microwave spectrometers operating in the frequency range from 2 to 40 GHz. Large splittings up to 2 GHz occurred due to the internal rotation of the acetyl methyl group CH3CO with a V3 potential of 151.492(34) cm-1 , much larger than the barrier of approximately 100 cm-1 often found in acetates. The torsional transitions were fitted using three different programs XIAM, ERHAM, and BELGI-Cs, whereby the rotational constants, centrifugal distortion constants, and the internal rotation parameters could be determined with very high accuracy. The experimental results were supported by quantum chemical calculations. For a conformational analysis, potential energy surfaces were calculated.
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Dates et versions

hal-03183158 , version 1 (27-03-2021)

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Ha Vinh Lam Nguyen, Atef Jabri, Vinh Van, Wolfgang Stahl. Methyl Internal Rotation in the Microwave Spectrum of Vinyl Acetate. Journal of Physical Chemistry A, 2014, 118 (51), pp.12130-12136. ⟨10.1021/jp5075829⟩. ⟨hal-03183158⟩
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