Molecular Modeling of Mechanisms of Decomposition of Ruthenium Metathesis Catalysts by Acrylonitrile
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https://figshare.com/articles/dataset/Molecular_Modeling_of_Mechanisms_of_Decomposition_of_Ruthenium_Metathesis_Catalysts_by_Acrylonitrile/11496846
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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.
创建时间：
2020-01-03
