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

Authors:Ruiz, Javier
Perandones, Bernabé F.
Van der Maelen, Juan F.
García-Granda, S.
Issue Date:2010
Publisher:American Chemical Society
Citation:Organometallics 29(20): 4639–4642 (2010)
Abstract: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.
Description:4 páginas, 3 figuras, 2 tablas, 1 esquema.
Publisher version (URL):http://dx.doi.org/10.1021/om100469m
E-ISSNmetadata.dc.identifier.doi = DOI:1520-6041
Appears in Collections:(CINN) Artículos

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