Structure and internal dynamics of n-propyl acetate studied by microwave spectroscopy and quantum chemistry

[Display omitted] •The lowest energy conformer of n-propyl acetate has C1 symmetry.•The rotational spectrum shows the features of a methyl group internal rotation.•Rotorsional spectrum was fitted with the programs XIAM and BELGI-C1.•The calculated structure was validated by microwave spectroscopy. T...

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Bibliographic Details
Published in:Chemical physics letters 2016-10, Vol.663, p.145-149
Main Authors: Sutikdja, Lilian W., Stahl, Wolfgang, Sironneau, Vincent, Nguyen, Ha Vinh Lam, Kleiner, Isabelle
Format: Article
Language:English
Subjects:
Ab initio calculations
Chemical Sciences
Conformational landscape
Internal rotation
Large amplitude motion
or physical chemistry
Rotational spectroscopy
Theoretical and
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Summary:[Display omitted] •The lowest energy conformer of n-propyl acetate has C1 symmetry.•The rotational spectrum shows the features of a methyl group internal rotation.•Rotorsional spectrum was fitted with the programs XIAM and BELGI-C1.•The calculated structure was validated by microwave spectroscopy. The gas phase structure of n-propyl acetate was determined using molecular beam Fourier transform microwave spectroscopy from 2 to 40GHzsupplemented by quantum chemical calculations. The experimental spectrum revealed only one conformer with trans configuration and C1 symmetry. Torsional splittings occurred for each rotational transition due to the internal rotation of the acetyl methyl group with a barrier height of approximately 100cm−1. The XIAM and BELGI-C1 codes were applied to reproduce the spectrum within the measurement accuracy. This investigation on n-propyl acetate has accomplished our studies on saturated linear aliphatic acetates CH3COOCnH2n+1 (n=1–6).
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2016.09.062