Mechanism of dihydride formation and hydrogen/deuterium exchange in a cationic iridium(III) complex

Luigi Cavallo*, Steven P. Nolan, Heiko Jacobsen

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

In this manuscript, we provide a theoretical rationalization of the mechanisms that control double H2 addition to an unsaturated 14 e cationic Ir(III) complex to yield a dihydride Ir(III) complex. Further, we also present two mechanisms that can explain the experimentally observed incorporation of deuterium into the tert-Butyl (tBu) groups of the N-heterocyclic ItBu ligands.

Original languageEnglish (US)
Pages (from-to)1362-1368
Number of pages7
JournalCanadian Journal of Chemistry
Volume87
Issue number10
DOIs
StatePublished - Oct 2009
Externally publishedYes

Keywords

  • Density functional calculations
  • Deuteration
  • Homogeneous catalysis
  • Hydrogenation
  • N-heterocyclic carbene

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Organic Chemistry

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