Theoretical Insights into Transition Metal‐Catalyzed Reactions of Carbon Dioxide

Computational Studies of Synthetically Relevant Homogeneous Organometallic Catalysis Involving Ni, Pd, Ir, and Rh: An Overview of Commonly Employed DFT Methods and Mechanistic Insights

“…Several reviews and book chapters have dealt with different aspects of computational chemistry, − including the underlying theory and methodology of computational chemistry, − as well as its applications in areas such as organic reactivity, − selectivity, , and NMR calculations. , In addition, several reviews covering transition metals have been reported, ,− including that from our own group which reviews the combined computational and experimental studies of palladium in a variety of oxidation states . However, to the best of our knowledge, computational studies of synthetically relevant transformations enabled by Ni, Ir, or Rh have so far not been reviewed extensively. − …”