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Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/48202
Title: 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
URI: http://hdl.handle.net/10261/48202
ISSN: 0276-7333
DOI: 10.1021/om100469m
E-ISSN: 1520-6041
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