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Abstract:
Ab initio self-consistent field calculations at the 6-31G** level are reported for the title compounds. The theoretical force fields are scaled with the use of scale factors derived previously for the fluorophosphines. Improvements to the current empirical
force field for PF5 are suggested. The original assignments of the observed vibrational spectra are revised or extended for PHF4, PH2F3, and PH3F2. Predictions are made for the vibrational spectra of the unknown molecules PH4F and PH5, and the accuracy of these predictions is estimated. Plots of the calculated gas-phase infrared spectra at 300 K with rotational
fine structure are presented for the unknown molecules, as an aid to their spectroscopic identification. Trends in the calculated properties of the fluorophosphoranes are discussed.
