What is the initiation step of the Grubbs-Hoveyda olefin metathesis catalyst?
What is the initiation step of the Grubbs-Hoveyda olefin metathesis catalyst?
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DOI：
10.1039/c1cc11230a
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发表时间：
2011-01-01
影响因子：
4.9
通讯作者：
Vincent, Mark A.
中科院分区：
文献类型：
--
作者：
Ashworth, Ian W.;Hillier, Ian H.;Vincent, Mark A.
密度泛函理论计算表明，Grubbs-Hoveyda烯烃复分解预催化剂通过形成络合物而活化，其中引入的烯烃底物和离开的烷氧基配体都明显与钌中心缔合。计算的反应能量与实验值吻合得很好。
Density function theory calculations reveal that the Grubbs-Hoveyda olefin metathesis pre-catalyst is activated by the formation of a complex in which the incoming alkene substrate and outgoing alkoxy ligand are both clearly associated with the ruthenium centre. The computed energies for reaction are in good agreement with the experimental values, reported here.