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Elsevier, Journal of Molecular Structure, (565-566), p. 433-438

DOI: 10.1016/s0022-2860(00)00933-9

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Theoretical IR spectra of the diketene molecule, its isomers and their mono- and disulphur analogues

Journal article published in 2001 by J. Cz Dobrowolski, Joanna E. Rode ORCID, M. H. Jamróz, M. A. Borowiak
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This paper is available in a repository.

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Abstract

Theoretical infrared spectra of diketene (4-methylene-2-oxetanone), its 3- and 2-methylene isomers and their mono- and disulphur analogues were calculated at the MP2/6-311++G∗∗ level. The effect of methylene and sulphur substitution on the IR spectra is discussed in terms of potential energy distribution (PED) analysis.