An ab initio study of the mechanisms of the di- and tri-merization of thiocarbonyl compounds resulting in cyclic oligomers

K. E. Krantz, Alexander Erich Eugen Senning, Irene Shim

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Abstract

The dimerization and trimerization of thioformaldehyde as well as the dimerization of thioketene has been studied using G3(MP2) calculations. The investigations have elucidated the reaction mechanisms. The activation Gibbs energy of the trimerization of thioformaldehyde has been determined as 118.1 kJ/mol and that of the dimerization of thioketene as 139.2 kJ/mol. The trimerization of thioformaldehyde is shown to proceed through an open chain dimer with the activation Gibbs energy 74.0 kJ/mol. The results explain that the direct dimerization of thioformaldehyde to 1,3-dithietane is not experimentally observed.
Original languageEnglish
JournalJournal of Molecular Structure: THEOCHEM
Volume944
Issue number1-3
Pages (from-to)83-88
ISSN0166-1280
DOIs
Publication statusPublished - 2010

Keywords

  • Reaction path
  • 1,3,5-Trithiane
  • 1,3-Dithietane
  • 2,4-Dimethylene-1,3-dithietane
  • Thioformaldehyde
  • Thioketene

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