Inside Cover: Imidazole to NHC Rearrangements at Molybdenum Centers: An Experimental and Theoretical Study (Chem. Eur. J. 31/2011)

Deprotonation of coordinated imidazoles a garden of forking paths. The deprotonation of the central CH group of an N-alkylimidazole ligand leads either to CC coupling (with an adjacent ligand) or to imidazol-2-yl (through a switch from N- to C-metal coordination) products, depending on the imidazole substituent, the ancillary ligands, and the metal. DFT computations at the B3LYP/6-31G(d) (LANL2DZ for Mn, Re, and Mo) level of theory explain the different behavior observed, for more details see the Full Paper by J. Díaz, R. López, L. Riera et al. on page 8584ff.