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Journal Articles Molecular Physics Year : 2010

The microwave spectrum of allyl acetate


The Fourier transform microwave (FTMW) spectrum of allyl acetate (CH3-COO-CH2-CH=CH2) has been measured under molecular beam conditions. By comparing the experimental data with quantum chemical calculations we identified one conformer of C1 symmetry, in which the ethylene group is bent by an angle of approximately 129° against the plane of the C-COO-C backbone. Large A-E splittings (in some cases up to 1 GHz) of all lines due to internal rotation of the acetate methyl group were found. Analyzing the spectrum with the program BELGI-C1 yielded a torsional barrier of only 98.58(15) cm-1 .
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hal-03183172 , version 1 (12-04-2021)



Ha Vinh Lam Nguyen, H. Mouhib, W. Stahl, I. Kleiner. The microwave spectrum of allyl acetate. Molecular Physics, 2010, 108 (6), pp.763-770. ⟨10.1080/00268971003645354⟩. ⟨hal-03183172⟩
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