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Scaled quantum mechanical study of vibrational force field for p-difluorobenzene and p-fluorotoluene

✍ Scribed by Andrzej A. Jarzęcki; Ernest R. Davidson; Quan Ju; Charles S. Parmenter

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
248 KB
Volume
72
Category
Article
ISSN
0020-7608

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✦ Synopsis

The ground-state geometries, scaled quantum mechanical SQM quadratic force field, and infrared and Raman intensities of p-difluorobenzene and p-fluorotoluene have been determined from density functional theory, using the B3-LYP hybrid functional and the 6-31G U basis set. Based on these calculations, one b mode of 2 u p-difluorobenzene is reassigned. Possible reassignments of a few other, less certain, experimental bands are proposed.

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