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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Veröffentlicht in:	Chemical physics letters 2016-10, Vol.663, p.145-149
Hauptverfasser:	Sutikdja, Lilian W., Stahl, Wolfgang, Sironneau, Vincent, Nguyen, Ha Vinh Lam, Kleiner, Isabelle
Format:	Artikel
Sprache:	eng
Schlagworte:	Ab initio calculations Chemical Sciences Conformational landscape Internal rotation Large amplitude motion or physical chemistry Rotational spectroscopy Theoretical and
Online-Zugang:	Volltext
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