Bis-trifluoromethyl effect: doubled transitions in the rotational spectra of hexafluoroisobutene, (CF3)2CCH2. Academic Article

abstract

• Rotational spectra for hexafluoroisobutene, and its (13)C isotopologues, have been recorded between 8 and 16 GHz using a chirped pulse, Fourier transform microwave spectrometer. Notably, all spectra observed are doubled with separations between the doublets being between 1 and 60 MHz. We propose that the bis-trifluoromethyl groups of the target molecule are staggered in the equilibrium configuration, and that a novel, out-of-phase rotation through a F-CCC-F planar configuration with low barrier (<100 cm(-1)), leads to the observed doubled rotational spectra.

authors

• Laane, Jaan

published proceedings

• J Phys Chem A

author list (cited authors)

• Grubbs, G. S., Novick, S. E., Pringle, W. C., Laane, J., Ocola, E. J., & Cooke, S. A.

citation count

• 6

complete list of authors

• Grubbs, GS||Novick, Stewart E||Pringle, Wallace C||Laane, Jaan||Ocola, Esther J||Cooke, SA

publication date

• August 2012

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory  Journal

keywords

• 1005 Communications Technologies

PubMed Central ID

• 22799501

Digital Object Identifier (DOI)

• 10.1021/jp305812z

start page

• 8169

end page

• 8175

volume

• 116

issue

• 31