Activation of ethane in the metathesis reaction on silica-supported tantalum hydride: a quantum-chemical study

被引：14

作者：

Mikhailov, MN

Bagatur'yants, AA

Kustov, LM

机构：

[1] Russian Acad Sci, ND Zelinskii Organ Chem Inst, Moscow 119991, Russia

[2] Russian Acad Sci, Photochem Ctr, Moscow 117421, Russia

来源：

RUSSIAN CHEMICAL BULLETIN | 2003年 / 52卷 / 01期

基金：

俄罗斯基础研究基金会;

关键词：

alkane metathesis; activation of C-H bonds; tantalum surface complexes; SURFACE ORGANOMETALLIC CHEMISTRY; LOW-TEMPERATURE HYDROGENOLYSIS; DENSITY-FUNCTIONAL THEORY; INORGANIC OXIDES; C-H; COMPLEXES; ALKANES; CATALYSTS; COORDINATION; LIGAND;

D O I：

10.1023/A:1022419625670

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structures of the (H4Si2O5)O2TaR and (H4Si2O5)O2TaRH2 clusters (R = H. Me. or Et), which model the main structural units of the catalytic cycle of the ethane metathesis on silica-supported tantalum hydride, were studied using the density functional theory at the B3LYP level. Even at high temperatures, activation of ethane cannot proceed via a two-step mechanism involving the oxidative addition of ethane and reductive elimination of hydrogen to form pentavalent tantalum compounds.

引用

页码：30 / 35

页数：6

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