Theoretical NMR spectroscopy of N-heterocyclic carbenes and their metal complexes

Abstract

Recent theoretical analysis of the NMR properties of free N-heterocyclic carbenes (NHC) and metal-NHC complexes has complemented experiments, allowing the establishment of structure/property relationships and the rationalization of otherwise surprising experimental results. In this review, the main conclusions from recent literature are discussed, with the aim to offer a vision of the potential of theoretical analyses of NMR properties.