Theoretical IR and Raman spectra of diketene and its 3-methylene isomer

The IR and Raman spectra of diketene, 4-methylene-2-oxetanone, and its less stable isomer, 3-methylene-2-oxetanone, were calculated at the MP2, DFT B3PW91 and RHF levels using 6-311++G** basis set. The internal coordinates were defined for both isomers and used in potential energy distribution (PED)...

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Bibliographic Details
Published in:Vibrational spectroscopy 2000-02, Vol.22 (1), p.19-28
Main Authors: Dobrowolski, Jan Cz, Jamróz, Michał H, Borowiak, Marek A, Quaranta, Eugenio, Aresta, Michele
Format: Article
Language:English
Subjects:
3-Methylene-2-oxetanone
Ab initio
DFT
Diketene
PED analysis
Raman
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Summary:The IR and Raman spectra of diketene, 4-methylene-2-oxetanone, and its less stable isomer, 3-methylene-2-oxetanone, were calculated at the MP2, DFT B3PW91 and RHF levels using 6-311++G** basis set. The internal coordinates were defined for both isomers and used in potential energy distribution (PED) analysis. The PED analysis of the theoretical spectra forms the basis for a detection of the 3-methylene isomer traces in a reaction mixture as well as for elucidation of the future matrix isolation IR and/or Raman spectra.
ISSN:0924-2031
1873-3697
DOI:10.1016/S0924-2031(99)00039-9