Use of a scaled quantum-mechanical (SQM) force field for the interpretation and prediction of the vibrational spectra of 4H-Pyran-4-thione (cas 1120-93-0)

Add time:10/01/2019    Source:sciencedirect.com

The gas-phase i.r. spectrum of 4H-pyran-4-thione has been recorded by a Nicolet 7199 FTIR spectrometer and interpreted using a general valence force field calculated quantum mechanically at the ab initio level with a split valence 4–21 basis. The theoretical ab initio force field was scaled using the scale factors obtained for related molecules, 4H-pyran-4-one and thioformaldehyde. The resulting scaled force field gave unequivocal assignment for the observable gas-phase bands and predicted the other bands picked up from the i.r. spectra of the melt, CHCl3 and CCl4 solutions with satisfactory accuracy.To study thiocarbonyl compounds by the SQM procedure at the 4–21 ab initio level the following scale factors are recommended for the thiocarbonyl group: νcs = 0.890, βcs = 0.817 and γcs = 0.724.

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