Busch Michael, Wodrich Matthew D, Corminboeuf Clémence
Laboratory for Computational Molecular Design , Institute of Chemical Sciences and Engineering , Ecole Polytechnique Fédérale de Lausanne (EPFL) , CH-1015 Lausanne , Switzerland . Email:
Chem Sci. 2015 Dec 1;6(12):6754-6761. doi: 10.1039/c5sc02910d. Epub 2015 Sep 2.
Linear free energy scaling relationships and volcano plots are common tools used to identify potential heterogeneous catalysts for myriad applications. Despite the striking simplicity and predictive power of volcano plots, they remain unknown in homogeneous catalysis. Here, we construct volcano plots to analyze a prototypical reaction from homogeneous catalysis, the Suzuki cross-coupling of olefins. Volcano plots succeed both in discriminating amongst different catalysts and reproducing experimentally known trends, which serves as validation of the model for this proof-of-principle example. These findings indicate that the combination of linear scaling relationships and volcano plots could serve as a valuable methodology for identifying homogeneous catalysts possessing a desired activity through computational screening.
线性自由能标度关系和火山图是用于识别众多应用中潜在多相催化剂的常用工具。尽管火山图具有显著的简单性和预测能力，但在均相催化中却鲜为人知。在此，我们构建火山图以分析均相催化中的一个典型反应——烯烃的铃木交叉偶联反应。火山图成功地在不同催化剂之间进行了区分，并重现了实验已知的趋势，这为这个原理验证示例的模型提供了验证。这些发现表明，线性标度关系和火山图的结合可作为一种有价值的方法，通过计算筛选来识别具有所需活性的均相催化剂。
