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

被引：28

作者：

Copéret, C

Grouiller, A

Basset, JM

Chermette, H

机构：

[1] CPE Lyon, CNRS, UMR 9986, Lab Chim Organomet Surface, F-69616 Villeurbanne, France

[2] Inst Rech Catalyse, CNRS, UPR 5401, F-69626 Villeurbanne, France

[3] Univ Lyon 1, Lab Chim Phys Theor, F-69622 Villeurbanne, France

来源：

CHEMPHYSCHEM | 2003年 / 4卷 / 06期

关键词：

C-H activation; density functional calculations; H/D exchange reactions; sigma-bond metathesis; zirconium hydrides;

D O I：

10.1002/cphc.200200495

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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).

引用

页码：608 / 611

页数：4

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