CHAPTER 29. Analysis of Reactivity from the Noncovalent Interactions Perspective

This chapter illustrates the good performance of the recently introduced noncovalent interactions (NCI) method in understanding molecular reactivity. This method is not only helpful in identifying the nature of the NCIs but can be also used to gain a deeper insight into the influence of such interactions on the outcome of different fundamental transformations in chemistry, including catalysed processes. To this end, representative catalysed transformations were selected where the NCI method was key to rationalizing different aspects such as reactivity trends and selectivity. The catalysed reactions chosen range from relatively simple transformations such as Diels–Alder cycloadditions to more intricate transition metal- and organo-catalysed processes.