Ab Initio Calculation of Harmonic Force Fields and Vibrational Spectra for the 
Fluorophosphoranes PHnF5−n (n = 0−5)

Breidung, Jürgen; Thiel, Walter; Komornicki, Andrew

doi:10.1021/j100331a015

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Ab Initio Calculation of Harmonic Force Fields and Vibrational Spectra for the Fluorophosphoranes PH_nF_5−n (n = 0−5)

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Breidung, J., Thiel, W., & Komornicki, A. (1988). Ab Initio Calculation of Harmonic Force Fields and Vibrational Spectra for the Fluorophosphoranes PH_nF_5−n (n = 0−5). The Journal of Physical Chemistry, 92(20), 5603-5611. doi:10.1021/j100331a015.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-E017-3

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.