AstraZeneca Global Research and Development, Silk Road Business Park, Charter Way, Macclesfield, SK10 2NA, UK.
Chem Commun (Camb). 2011 May 21;47(19):5428-30. doi: 10.1039/c1cc11230a. Epub 2011 Apr 11.
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.
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一个配合物而被激活,在这个配合物中,进入的烯烃底物和离去的烷氧基配体都与钌中心明显相关。计算出的反应能与这里报道的实验值非常吻合。