On the existence of an N-Metalated N-Heterocyclic carbene: A theoretical study

4 páginas, 3 figuras, 2 tablas, 1 esquema.Theoretical DFT calculations support the transient formation of carbene 2, a singular case of N-metalated NHC, derived from deprotonation of 1-phenylimidazole (L) in the cationic metal complex fac-[Mn(L)(CO)3(bipy)]+. The mechanism transforming 2 into the more stable imidazolyl tautomer 3 proceeds through the formation of the acyl intermediate 5, resulting from carbene−carbonyl coupling.This work was supported by the Spanish Ministerio de Ciencia e Innovación (PGE and FEDER funding, Projects CTQ2009-11457 andMAT2006- 01997) and the Principado de Asturias (Projects IB09-029 and IB09-093).Peer reviewe