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| Title: | On the existence of an N-Metalated N-Heterocyclic carbene: A theoretical study |
Authors: | Ruiz, Javier CSIC ORCID; Perandones, Bernabé F.; Maelen, Juan F. van der CSIC ORCID; García-Granda, Santiago CSIC ORCID | 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 | DOI: | 10.1021/om100469m | ISSN: | 0276-7333 | E-ISSN: | 1520-6041 |
| Appears in Collections: | (CINN) Artículos |
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