The two-top molecule 3-penten-2-one: Acetyl methyl torsion in α,β-unsaturated ketones

Journal of Molecular Structure(2022)

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摘要
•Five torsional species arising from two inequivalent methyl internal rotations.•Establishment of the “mesomeric” class in ketones containing an acetyl group.•Accurate determination of structural and internal rotation parameters.•Torsional barrier of the propenyl methyl group at around 600 cm−1.
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关键词
Rotational spectroscopy,Microwave spectroscopy,Large amplitude motion,Internal rotation,Quantum chemistry
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