CC Bond Formation

The development of processes for C. C bond formation is at the heart of chemistry. Indeed, the development of the catalytic version of such reactions is highly valuable and beneficial. Theoretical analyses have critically contributed to the improvement and the understanding of their reaction mechanisms. Two of the most important catalytic processes developed for generating single and double C-C bonds are described from a molecular perspective: cross-coupling and metathesis reactions. Although these reactions were discovered at the end of the twentieth century, it has been during the twenty-first century that the major contributions to the comprehension of their reaction mechanisms have been achieved. Here, we review the most important computational contributions on these two reactions. © 2013 Elsevier Ltd. All rights reserved.