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Título : On the existence of an N-Metalated N-Heterocyclic carbene: A theoretical study
Autor : Ruiz, Javier, Perandones, Bernabé F., Van der Maelen, Juan F., García-Granda, S.
Fecha de publicación : 2010
Editor: American Chemical Society
Citación : Organometallics 29(20): 4639–4642 (2010)
Resumen: 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.
Descripción : 4 páginas, 3 figuras, 2 tablas, 1 esquema.
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ISSN: 0276-7333
DOI: 10.1021/om100469m
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