Hydroformylation and isomerization of allene and propyne: A density functional theory study

Chun Fang Huo, Yong Wang Li, Matthias Beller, Haijun Jiao

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

The [HCo(CO)3]-catalyzed hydroformylation of allene and propyne has been investigated at the B3LYP level of density functional theory. It is found that hydroformylation of allene favors the linear anti-Markovnikov product in high regioselectivity both kinetically and thermodynamically. The origin of this regioselectivity comes from the enhanced stability of the η3-allylic intermediate [(η3-CH 2CHCH2)Co(CO)3]. By contrast, propyne does not show any regioselectivity. The possible interconversion between allene and propyne mediated by [HCo(CO)3] has been explored.

Original languageEnglish
Pages (from-to)889-902
Number of pages14
JournalChemistry - A European Journal
Volume11
Issue number3
DOIs
StatePublished - 21 Jan 2005
Externally publishedYes

Keywords

  • Allenes
  • Density functional calculations
  • Hydroformylation
  • Propyne
  • Regioselectivity

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