Vibrational frequencies and structural determination of phosphorous tricyanide

Vibrational frequencies and structural determination of phosphorous tricyanide

The normal mode frequencies and corresponding vibrational assignments of phosphorous tricyanide (P(CN) 3) are examined theoretically using the Gaussian98 set of quantum chemistry codes. Each of the vibrational modes was assigned to one of four types of motion predicted by a group theoretical analysi...

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Veröffentlicht in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2004-09, Vol.60 (11), p.2537-2540
1. Verfasser: Jensen, James O
Format: Artikel
Sprache:eng
Schlagworte:
Cyanides - chemistry
Infrared spectra
Normal mode frequencies
Phosphorus Compounds - chemistry
Phosphorus cyanide
Phosphorus tricyanide
Raman spectra
Spectrophotometry, Infrared
Spectrum Analysis, Raman
Tricyanophosphine
Vibrations
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Zusammenfassung:The normal mode frequencies and corresponding vibrational assignments of phosphorous tricyanide (P(CN) 3) are examined theoretically using the Gaussian98 set of quantum chemistry codes. Each of the vibrational modes was assigned to one of four types of motion predicted by a group theoretical analysis PC stretch, CN stretch, PCC bend, and CPC bend) utilizing the C 3v symmetry of the molecule. A uniform scaling factor was derived for each type of motion. Predicted infrared and Raman intensities are reported.
ISSN:1386-1425
DOI:10.1016/j.saa.2003.12.032