Microwave Spectrum, Structure, and Barrier to Internal Rotation of Pentafluoroethane

Abstract

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Fragmentation of valence electronic states of CHF2CF3+ studied by threshold photoelectron–photoion coincidence (TPEPICO) techniques in the photon energy range 12–25 eV

“…Values of the structural parameters and the G2 energies are listed in Table 1. The calculated values for the structural parameters are very close to the results of electron diffraction [25] and microwave [16] studies, and also agree with those determined by a recent ab initio calculation [13]. This agreement gives us confidence to apply the optimisation procedure to the cation.…”

“…The decay dynamics of the parent cations, C x F y + , was probed, and some thermodynamic data were derived. Although several publications have dealt with the experimental and theoretical determination of the structure, the rotational barrier, and the atmospheric reactions of pentafluoroethane (CHF 2 CF 3 ) [11][12][13][14][15][16][17][18], there have been almost no attempts to probe the uni-molecular dissociation dynamics of the molecule or its parent cation. This includes the absence of a photoelectron spectrum (PES), photoionization mass spectrum (PIMS), or electron impact (EI) studies.…”

High resolution FTIR spectroscopy of pentafluoroethane: perturbations in the Coriolis doublet of ν4 and ν13

“…Tipton et al [7] obtained the first set of rotational constants through investigation of the microwave spectrum. The recent microwave study by Blanco et al [8] included a revised set of rotational and centrifugal distortion constants for the ground state, together with rotational analyses of the first five excited states of the CF 3 torsion vibration (m 18 of the CF 2 rocking vibration (m 17 ).…”

The Competitive dehydrohalogenation of 1,1,1‐trifluoro‐2‐chloroethane in reflected shock waves

“…It may be noted that the latter value is significantly less than the observed A-factor in (16) CF3CH3 -+ CFzCHz + H F for which log ( A , sec-l) = 14.0 f 0.4 [19]. While part of the difference2 may be ascribed as due to the higher reaction path degeneracy, g = 9, and lower barrier to internal rotation in CF3CH3 (V = 3.5 kcal/mole [16,25]), it cannot account for a factor of -20. For example, within the same degree of approximation the model of O'Neal and Benson would predict roughly a frequency factor ratio of (17) Al6/A2 = (g16/g2) exp [ -( s h ( 1 6 ) -sh(P))/R1 = 4…”