Molecular Modeling of Mechanisms of Decomposition of Ruthenium Metathesis Catalysts by Acrylonitrile

被引：16

作者：

Jawiczuk, Magdalena ^{[1
]}

Mlodzikowska-Pienko, Katarzyna ^{[1
,2
]}

Osella, Silvio ^{[1
]}

Trzaskowski, Bartosz ^{[1
]}

机构：

[1] Univ Warsaw, Ctr New Technol, PL-02097 Warsaw, Poland

[2] Univ Warsaw, Fac Chem, PL-02093 Warsaw, Poland

来源：

ORGANOMETALLICS | 2020年 / 39卷 / 02期

关键词：

HETEROCYCLIC CARBENE LIGAND; ASSISTED CROSS-METATHESIS; OLEFIN METATHESIS; METALLACYCLOBUTANE DEPROTONATION; ARYL SUBSTITUENT; GRUBBS-HOVEYDA; COMPLEXES; RUTHENACYCLOBUTANES; DEACTIVATION; REACTIVITY;

D O I：

10.1021/acs.organomet.9b00372

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

We report a computational mechanistic study explaining the low stability of Hoveyda-Grubbs catalyst in the presence of acrylonitrile. We show the atomistic and energetic basis of why recently synthesized cyclic alkyl amino carbene (CAAC) ruthenium catalyst is much more stable in the presence of acrylonitrile than the Hoveyda-Grubbs catalyst and the CAAC catalyst bearing phenyl group and how it affects the metathesis reaction.

引用

页码：239 / 246

页数：8

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