Computationally deciphering palladium-catalyzed reaction mechanisms

Computational studies receive increased attention in the mechanistic exploration of transition metal catalyzed reactions. Especially in Pd catalysis, numerous mechanistic insights could be gained by the use of computational tools to complement experimental studies in order to provide a more detailed mechanistic picture. This includes not only the exploration of novel mechanistic scenarios, but also the comparison of different plausible reaction pathways. The current intense use of calculations in mechanistic studies of Pd‐catalyzed reactions has encouraged constant advancements in the field. However, a number of challenges will be faced in the computational treatment of Pd reactivities, including tackling conformational space, charged molecules, varying ligation states and the description of complexes bearing multiple Pd centers. Their careful consideration may enrich the mechanistic picture of numerous Pd‐catalyzed reactions, but may also encourage further development of computational methodology. WIREs Comput Mol Sci 2016, 6:226–242. doi: 10.1002/wcms.1244 This article is categorized under: Electronic Structure Theory > Density Functional Theory