Discrimination of σ-bond metathesis pathways in H/D exchange reactions on [(≡SiO)3Zr-H]: A density functional theory study

Christophe Copéret*, Annie Grouiller, Jean-Marie Maurice Basset, Henry Chermette

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

33 Scopus citations

Abstract

Chemical switch-a-roo: H/D exchange in methane/hydrogen mixtures on silica-supported zirconium hydride proceeds via a two-step process and a single four-centred σ-bond metathesis transition state (TS3; see graphic).

Original languageEnglish (US)
Pages (from-to)608-611
Number of pages4
JournalChemPhysChem
Volume4
Issue number6
DOIs
StatePublished - Jun 16 2003

Keywords

  • C-H activation
  • Density functional calculations
  • H/D exchange reactions
  • Sigma-bond metastasis
  • Zirconium hydrides

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

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