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.
Theoretical IR and Raman spectra of diketene and its 3-methyleneisomer
QUARANTA, Eugenio;
2000-01-01
Abstract
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.File in questo prodotto:
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