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Abstract:
Ab initio self-consistent field calculations at the 6-31G* level are reported for the title compounds R3PY and the corresponding phosphines R3P. The calculated geometries, rotational constants, vibrational frequencies, centrifugal distortion constants,
Coriolis coupling constants, and infrared band intensities are compared with the available experimental data. Detailed assignments are suggested for the vibrational spectra of the trimethyl compounds. The scaled theoretical interaction force constants for
F3P0 and F3PS are believed to be more reliable than the current empirical ones. Predictions for H3P0 are compared with
recent results from a matrix-isolation study. Plots of the calculated infrared spectra at 300 K with rotational structure are
presented for H3P0 and H3PS, as an aid to their spectroscopic identification in the gas phase. Trends in the calculated force
constants and dissociation energies for PO and PS bonds are discussed.
