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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资源简介：
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
