The rotational spectra of 5 isotopologues of 1,1,1-trifluoroacetone have been assigned using pulsed-jet Fourier-transform microwave spectroscopy. All rotational transitions appear as doublets, due to the internal rotation of the methyl group. Analysis of the tunneling splittings using both the PAM and the CAM methods allows to determine accurately the height of the three-fold barrier to internal rotation of the methyl group, and its orientation, leading to V3 = 3.28 and 3.10 kJmol-1, respectively. The rs geometry of the molecular skeleton, a partial r0 structure of the molecule and supporting ab initio calculations are also reported.
Rotational Spectrum of Trifluoroacetone / L. Evangelisti; L. B. Favero; A. Maris; S. Melandri; A. Vega-Toribio; A. Lesarri; W. Caminati. - In: JOURNAL OF MOLECULAR SPECTROSCOPY. - ISSN 0022-2852. - STAMPA. - 259:(2010), pp. 65-69. [10.1016/j.jms.2009.11.004]
Rotational Spectrum of Trifluoroacetone
EVANGELISTI, LUCA;MARIS, ASSIMO;MELANDRI, SONIA;CAMINATI, WALTHER
2010
Abstract
The rotational spectra of 5 isotopologues of 1,1,1-trifluoroacetone have been assigned using pulsed-jet Fourier-transform microwave spectroscopy. All rotational transitions appear as doublets, due to the internal rotation of the methyl group. Analysis of the tunneling splittings using both the PAM and the CAM methods allows to determine accurately the height of the three-fold barrier to internal rotation of the methyl group, and its orientation, leading to V3 = 3.28 and 3.10 kJmol-1, respectively. The rs geometry of the molecular skeleton, a partial r0 structure of the molecule and supporting ab initio calculations are also reported.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
