Welcome to a spectroscopic study of NaPF6. This page provides a look at this enchanting inorganic molecule's nuclear magnetic resonance, vibrational spectrum, and electronic spectrum. I hope you enjoy your intimate look at this molecule's spectroscopic attributes. Please browse my other pages containing more chemistry:
Physical Methods For Chemists -this page provides links to other pages on spectroscopic methods, some of my own, and many others.
A Look at the Molecule
Left-click on the above the molecule to rotate it; right-click for more options. Hyperchem calculations show bond P-F bond lengths in this Octahdral molecule to be 1.571 Angstroms. The bond angles are, to three significant figures, 90.0 degrees.
The 19F and 31P FT-NMR Spectra
This is the Free Induction Decay Curve for the 19F spectrum.
This is the 19F spectrum. The scale is Hz. This spectrum shows the expected doublet pattern of peaks having equal integrated intensities resulting from the splitting of the six equivalent flourine atoms by the I=1/2 31P nucleus. The coupling constant, JPF was found experimentally to be 717 Hz.
This is the 31P spectrum. The scale is Hz. This spectrum shows the expected septuplet pattern of peaks having integrated intensities of 1:6:15:20:15:6:1 resulting from the splitting of the phosphorous atom by the six equivalent I=1/2 19F nuclei. The coupling constant, JPF was found experimentally to be 714 Hz, very similar to the value listed above.
The Vibrational Spectrum
This vibrational spectrum was calculated by Hyperchem. The vibrations predicted by Hyperchem are at (in cm-1): 219, 376, 470, 851, 974, and 1292. These correspond to the following examples of normal modes of vibration (in respective order):
v6 (t2u) v5 (t2g)
v4 (t1u) v2 (eg)
v1 (a1g) v3 (t1u)
In comparison with literature values from Kazuo Nakamoto's Infrared and Raman Spectra of Inorganic and Coordination Compounds; 5th ed.; Part A; page 216, these vibrations are at (in cm-1): not available, 480~468, 559;530, 585;570, 756, and 865;835. Note the splitting of three of the spectral lines. It appears that many Hyperchem lines were calculated higher than the experimental values. This is consistent with the nature of these semi-empirical calculations (AM1). The symmetry labels above were obtained through comparison of the Hyperchem normal modes with those found in Nakamoto, p. 215. These modes were found by Hyperchem to be triply degenerate with the exceptions of v3 (t1u) and v1 (a1g) which were doubly and nondegenerate, respectively.
The Electronic Spectrum
This electronic spectrum of the singly excited state was calculated by Hyperchem. Note that all transitions are deep in the UV.
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