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

AuthorsRuiz, Javier ; Perandones, Bernabé F.; Maelen, Juan F. van der ; García-Granda, Santiago
Issue Date2010
PublisherAmerican Chemical Society
CitationOrganometallics 29(20): 4639–4642 (2010)
AbstractTheoretical 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.
Description4 páginas, 3 figuras, 2 tablas, 1 esquema.
Publisher version (URL)http://dx.doi.org/10.1021/om100469m
Appears in Collections:(CINN) Artículos
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