Probing the Mechanism of the Double C-H (De)Activation Route of a Ru-Based Olefin Metathesis Catalyst

被引：3

作者：

Poater, Albert ^{[1
]}

Cavallo, Luigi ^{[1
]}

机构：

[1] Univ Salerno, Dept Chem, I-84084 Fisciano, Italy

来源：

GREEN METATHESIS CHEMISTRY: GREAT CHALLENGES IN SYNTHESIS, CATALYSIS AND NANOTECHNOLOGY | 2010年

关键词：

Computational chemistry; Olefin metathesis; Decomposition reactions; Ruthenium catalysts; N-heterocyclic carbenes (NHC); Density functional theory; HETEROCYCLIC CARBENE LIGANDS; GAUSSIAN-BASIS SETS; RUTHENIUM CATALYSTS; 14-ELECTRON RH(III); AB-INITIO; ATOMS LI; ACTIVATION; COMPLEXES; APPROXIMATION; DECOMPOSITION;

D O I：

10.1007/978-90-481-3433-5_16

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

A theoretical study of a double C-H activation mechanism that deactivates a family of second generation Ru-based catalysts is presented. DFT calculations are used to rationalize the complex mechanistic pathway from the starting precatalyst to the experimentally characterized decomposition products. In particular, we show that all the intermediates proposed by Grubbs and coworkers are indeed possible intermediates in the deactivation pathway, although the sequence of steps is somewhat different.

引用

页码：275 / 280

页数：6

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