✦ LIBER ✦

Theoretical evidence for reassignment of two fundamental vibrational modes of tetrafluorooxirane-16O and −18O

✍ Scribed by Ruifeng Liu; Jeffrey A. Clark; Joel A. Krauser; Dennis R. Tate; Paula R. Moody; Alex S. Vanburen

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 240 KB
Volume: 11
Category: Article
ISSN: 0924-2031
DOI: 10.1016/0924-2031(95)00062-3

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✦ Synopsis

Ab initio and density functional theory calculations confirm Craig's assignment of the fundamental vibrational modes of tetrafluorooxirane with the exception that assignments of the C-F stretching modes 1"9 (bl) and v~3 (b 2) should be exchanged. The calculated structural parameters are in good agreement with results of microwave studies except for the C-C bond length for which all the calculated results are slightly too long.

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