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

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Molecular Modeling of Mechanisms of Decomposition of Ruthenium Metathesis Catalysts by Acrylonitrile
Organometallics ( IF 2.5 ) Pub Date : 2020-01-03 , DOI: 10.1021/acs.organomet.9b00372
Magdalena Jawiczuk ₁ , Katarzyna Młodzikowska-Pieńko _{1,

2} , Silvio Osella ₁ , Bartosz Trzaskowski ₁

Affiliation

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.

中文翻译：

丙烯腈分解钌复分解催化剂机理的分子模型

我们报告了一项计算力学研究，解释了在丙烯腈存在下Hoveyda-Grubbs催化剂的低稳定性。我们展示了为什么在丙烯腈存在下最近合成的环状烷基氨基碳烯（CAAC）钌催化剂比Hoveyda-Grubbs催化剂和带有苯基的CAAC催化剂更稳定以及它如何影响复分解反应的原子学和能量基础。

更新日期：2020-01-04

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