Novel Ni-catalyzed C-C and C-O coupling reactions: a computational approach

The number of Nickel-catalyzed reactions that lead to formation of C-C and C-heteroatom bonds have experienced an impressive growth in recent years. Although several alternatives routes involving Ni already exist in literature, Nickel-catalyzed processes are still not as efficient and/or versatile as their more popular Pd analogues. In this seminar we will discuss computational studies on reaction mechanisms involving Ni with still few data in the literature, such as Heck-Matsuda and ether deoxygenation reactions. Ni oxidation state, organic ligands and solvent effect will be discussed. Whenever possible, suggestion of more suitable experimental conditions will be proposed based on theoretical results.