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On the Existence of an N-Metalated N-Heterocyclic Carbene: A Theoretical Study

Autor(es) y otros:
Ruiz Pastor, Francisco JavierAutoridad Uniovi; Fernández Perandones, BernabéAutoridad Uniovi; Van der Maelen Uría, Juan Francisco; García-Granda, SantiagoAutoridad Uniovi
Fecha de publicación:
2010
Versión del editor:
http://dx.doi.org/10.1021/om100469m
Citación:
Organometallics, 29(2010), p. 4639-4642 (2010); doi:10.1021/om100469m
Descripción física:
p. 4639-4642
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.

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.

URI:
http://hdl.handle.net/10651/8609
ISSN:
0276-7333
Identificador local:

20101296

DOI:
10.1021/om100469m
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