Abstract
Homogeneous catalysis involves catalysts in the same phase as the reactants, typically transition metal complexes dissolved in a liquid solution. This review discusses kinetic studies and reaction mechanisms that provide key insights into homogeneous catalysis performance. Microkinetic modeling is an important computational approach that introduces concentration effects into the analysis. The basis of microkinetic modeling involves formulating differential rate equations for each elementary step in the mechanism using rate constants derived from quantum chemical calculations. Solving the system of equations predicts species concentration profiles over time. Microkinetic modeling is valuable for complex reaction networks and when species concentrations vary significantly. It can identify influential intermediates in large networks and account for competition between steps involving high versus low concentration species. Three systems where microkinetic modeling is key are highlighted: host-guest catalysis with many equilibria, photocatalysis with extremely low concentrations, and reactions where the solvent is a reactant present in high concentrations. Practical aspects of microkinetic modeling are reviewed, including considerations for diffusion-controlled steps and software tools like Copasi, AChem, and Tenua. This chapter demonstrates how microkinetic modeling provides information complementary to conventional potential energy profiles, improving the prediction of reaction times and selectivities. Microkinetic modeling is becoming a standard tool in computational homogeneous catalysis.
Published Version
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