The Suzuki-Miyaura cross-coupling reaction is one of the most applied methods to form desired and selective bonds in a catalytic way. The general Pd-catalyzed cross-coupling cycle is described by three steps of oxidative addition, transmetalation and reductive elimination. However, each of these reaction steps consist in a multitread pathway.
Despite the wide application of these reactions, the employment has often been based on trial-and-error approach, due to lack of a mechanistic knowledge about these multistep processes which involve many intermediates. In this project, we would like to specifically deal with suzuki-miyaura C-C catalyzed by palladium on a pore of metal-organic framework (MOF). This activation energy for this reaction has been experimentally shown to be low. but why do we need MOF? The ability to vary the size and nature of MOF structures has allowed for the selective inclusion of large molecules, proteins and the exploition of the pores as reaction vessels. In addition the thermal and chemical stability of MOFs has made them amenable to post-synthetic covalent organic and metal-complex functionalization (e.g., Suzuki-Miyaura). These capabilities have nominated MOF to be an ideal candidate for storage of fuels. Using our theoretical chemistry knowledge, we would like to study this step-wise reaction in detail, to be able to explain the experimental observations. To do so, a large number of optimized geometries as stationary points and their connections, are required. Once the reaction pathway is completed, one needs to study the time-evolution process, perhaps applying molecular dynamics simulations. We believe that our contribution on this collaboration will position Sweden at the forefront of catalysis and provide advances towards a sustainable society.