钌基催化剂用于烯烃复分解反应的正确计算方法：关环烯烃复分解反应的完整机理
The Right Computational Recipe for Olefin Metathesis with Ru-Based Catalysts: The Whole Mechanism of Ring-Closing Olefin Metathesis.
作者信息
Poater Albert, Pump Eva, Vummaleti Sai Vikrama Chaitanya, Cavallo Luigi
机构信息
Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona , Campus Montilivi, 17071 Girona, Catalonia, Spain.
Institute for Chemistry and Technology of Materials, Graz University of Technology , Stremayrgasse 9, A 8010 Graz, Austria.
出版信息
J Chem Theory Comput. 2014 Oct 14;10(10):4442-8. doi: 10.1021/ct5003863. Epub 2014 Sep 10.
The initiation mechanism of ruthenium methylidene complexes was studied detailing mechanistic insights of all involved reaction steps within a classical olefin metathesis pathway. Computational studies reached a good agreement with the rarely available experimental data and even enabled to complement them. As a result, a highly accurate computational and rather cheap recipe is presented; M06/TZVP//BP86/SVP (PCM, P = 1354 atm).
研究了钌亚甲基配合物的引发机制，详细阐述了经典烯烃复分解途径中所有相关反应步骤的机理见解。计算研究与罕见的实验数据达成了良好的一致性，甚至能够对其进行补充。结果，提出了一种高度精确且成本较低的计算方法：M06/TZVP//BP86/SVP（PCM，P = 1354 atm）。
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