Molecular Structure of (CF3)2PCl3: Infrared and Raman Spectra

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Abstract
The basic structure of (CF3)2PCl3 has been established from a study of its vibrational spectrum (D3h point group). The CF3 groups occupy axial positions in a trigonal bipyramidal framework, but no direct information is obtained concerning the heights of the barrier to internal rotation. Molecular models indicate strong F···Cl steric interference and suggest a high barrier, however. All of the active fundamentals are assigned in the Raman (Δν=50–1500 cm−1) and infrared (ν=33–2000 cm−1) spectra. Gas, liquid, and solution spectra were recorded. Fundamental frequencies are: a1′=1173, 739, 366, 237; a2″=1184, 748, 447, 254; e′=1150, 589, 534, 335, 186, 89; e″=1193, 539, 304, and 202 cm−1. Unlike CF3PCl4, the trichloro compound, (CF3)2PCl3, is quite stable at 40°C and to irradiation by 4358‐Å Hg light.

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