A density functional theory study of alkyl group migration in RMn(CO)5 complexes

Xianghuai Wang, Eric Weitz*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

The kinetics of alkyl group migration in RMn(CO)5 complexes (R=CH3, C2H5 and C3H7) were studied. Isomers of CH3 Mn(CO)5 with an agostic structure, an η1 structure, and an η2 structure were found to be local minima on the system's potential energy surface. Transition states for the inter-conversion of these species were also located. The activation free energy for this migration reaction was compared with experimental data and provides insights into the important steps in the overall reaction mechanism.

Original languageEnglish (US)
Pages (from-to)2354-2360
Number of pages7
JournalJournal of Organometallic Chemistry
Volume689
Issue number14
DOIs
StatePublished - Jul 15 2004

Keywords

  • Alkyl manganese pentacarbonyls
  • Alkyl migration reaction
  • CO migratory insertion
  • Methyl manganese pentacarbonyl

ASJC Scopus subject areas

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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