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 Basset; Henry Chermette

doi:10.1002/cphc.200200495

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 Basset, Henry Chermette

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-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 language	English (US)
Pages (from-to)	608-611
Number of pages	4
Journal	ChemPhysChem
Volume	4
Issue number	6
DOIs	https://doi.org/10.1002/cphc.200200495
State	Published - Jun 16 2003
Externally published	Yes

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

Access to Document

10.1002/cphc.200200495

Cite this

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

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).",

keywords = "C-H activation, Density functional calculations, H/D exchange reactions, Sigma-bond metastasis, Zirconium hydrides",

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AU - Chermette, Henry

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AB - 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).

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KW - Density functional calculations

KW - H/D exchange reactions

KW - Sigma-bond metastasis

KW - Zirconium hydrides

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