钌催化烯烃复分解中顺反选择性的有趣模型。
The intriguing modeling of cis-trans selectivity in ruthenium-catalyzed olefin metathesis.
机构信息
MoLNaC - Modeling Lab for Nanostructures and Catalysis (http://www.molnac.unisa.it), Dipartimento di Chimica, Università di Salerno, Via Ponte don Melillo, I-84084 Fisciano (SA), Italy.
出版信息
Beilstein J Org Chem. 2011 Jan 11;7:40-5. doi: 10.3762/bjoc.7.7.
In this study we have investigated computationally the origin of the cis-trans selectivity in the Ru-catalyzed cross metathesis (CM) of a prototype monosubstituted olefin, i.e., propene. Our calculations suggest that the origin of the preferential formation of trans-olefins is in the product release step, which prevents the initially formed cis-olefin from escaping the metal, and returns it to the reaction pool until the trans-olefin is formed.
在这项研究中，我们通过计算研究了 Ru 催化的原型单取代烯烃（即丙烯）交叉复分解（CM）中顺反选择性的起源。我们的计算表明，形成反式烯烃的优先性源于产物释放步骤，该步骤阻止了最初形成的顺式烯烃逃离金属，并将其返回到反应池中，直到形成反式烯烃。
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