H2 activation by zirconaziridinium ions: σ-bond metathesis versus Frustrated Lewis pairs reactivity

Peter Budzelaar, David Hughes, Manfred Bochmann, Alceo Macchioni, Luca Rocchigiani

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Abstract

Zirconaziridinium ions [Cp2Zr(η2-CH2NR2]+ can potentially activate H2 by two routes: σ-bond metathesis, or FLP reactivity. We show here that Zr-C hydrogenolysis by σ-bond metathesis precedes and enables subsequent heterolytic H2 cleavage by FLP pathways. DFT calculations show the involvement of transition states with approximately linear N···H···H and bent Zr···H···H arrangements without any direct Zr-amine interaction.
Original languageEnglish
Pages (from-to)2542-2545
Number of pages4
JournalChemical Communications
Volume56
Issue number17
Early online date17 Jan 2020
DOIs
Publication statusPublished - 28 Feb 2020

Keywords

  • CHEMISTRY
  • COMPLEXES
  • DIHYDROGEN
  • HYDROGENATION
  • INSERTION
  • METAL
  • SELF-AGGREGATION TENDENCY
  • ZIRCONOCENE HYDRIDES

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