S. Cooke, Andrea J. Minei
May 11, 2012
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Journal
Chemical Physics Letters
Abstract
Abstract The pure rotational spectrum of 2,2-bis(trifluoromethyl)oxirane has been recorded using a chirped pulse Fourier transform microwave spectrometer. A total of 317 transitions have been recorded and spectroscopic constants have been determined for the first time. Quantum chemical calculations suggest that at equilibrium the two CF 3 -groups have a slightly staggered configuration with respect to one another. However, the barrier to an eclipsed configuration is calculated to be very low, ≈10 cm −1 . Arguments are presented suggesting that the zero-point energy of the molecule is above the barrier to the CF 3 eclipsed structure such that the zero-point geometry can reasonably be described as possessing eclipsed CF 3 -groups.