期刊
ACS CATALYSIS
卷 10, 期 1, 页码 336-345出版社
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.9b04323
关键词
homogeneous catalysis; heterogeneous catalysis; Buchwald-Hartwig amination; volcano plots; scaling relations; phosphine ligands
资金
- Villum Foundation V-SUSTAIN grant [9455]
- Department of Energy, Basic Energy Sciences through the SUNCAT Center for Interface Science and Catalysis
Scaling relations are widely used to study surface reactions. However, the exploration of its utility in homogeneous catalysis is currently far less reported. In this work, we have investigated the transferability of the concept of scaling relations to a homogeneous catalysis reaction known as the Buchwald-Hartwig amination (BHA) reaction. The reaction of PhBr with MeNH2 using 37 different Pd-L complexes (L = phosphine ligand) is studied, and scaling relations are established among the reaction intermediates and transition states. Using the scaling relations, we construct volcano plots, which is the plot of the log(rate) vs the descriptor intermediate energy. The insights from the volcano plots agree well with the experimental trends from the literature and give direction toward better catalyst design.
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