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

Luigi Cavallo, Steven Patrick Nolan, Heiko Jacobsen

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

In this manuscript, we provide a theoretical rationalization of the mechanisms that control double H-2 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 (Bu-t) groups of the N-heterocyclic (IBu)-Bu-t ligands.

Original languageEnglish
Pages (from-to)1362-1368
Number of pages7
JournalCanadian Journal of Chemistry
Volume87
Issue number10
DOIs
Publication statusPublished - Oct 2009

Keywords

  • homogeneous catalysis
  • hydrogenation
  • deuteration
  • N-heterocyclic carbene
  • density functional calculations
  • GAUSSIAN-BASIS SETS
  • C-H ACTIVATION
  • BOND ACTIVATION
  • ATOMS LI
  • APPROXIMATION
  • ENERGY
  • KR

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