Theoretical study of the ScCO2 → OScCO reaction

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Abstract

The insertion reaction ScCO2 → OScCO has been studied using ab initio methods that include electron correlation and methods based on the density functional approach. We discuss the nature of the bonding in the reactant η2-C,O and in the inserted product OScCO. This reaction is exothermic, the OScCO product being about 17 kcal mol-1 more stable than the η2-C,O ScCO2 isomer at the modified coupled pair functional level. The results obtained indicate that the η2-C,O isomer will spontaneously evolve to the inserted product.
Original languageEnglish
Pages (from-to)79-84
JournalJournal of Molecular Structure: THEOCHEM
Volume371
Issue number1-3 SPEC. ISS.
DOIs
Publication statusPublished - 18 Nov 1996

Keywords

  • Ab initio
  • Co 2
  • Density functional
  • Transition metal

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