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

Autor:	Santiago García-Granda, Javier Ruiz, Juan F. Van der Maelen, Bernabé F. Perandones
Přispěvatelé:	Ministerio de Ciencia e Innovación (España), European Commission, Principado de Asturias
Rok vydání:	2010
Předmět:	Inorganic Chemistry Metal chemistry.chemical_compound Deprotonation Computational chemistry Chemistry visual_art Organic Chemistry visual_art.visual_art_medium Cationic polymerization Physical and Theoretical Chemistry Singular case Carbene
Zdroj:	Digital.CSIC. Repositorio Institucional del CSIC instname
ISSN:	1520-6041 0276-7333
Popis:	4 páginas, 3 figuras, 2 tablas, 1 esquema. 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. This work was supported by the Spanish Ministerio de Ciencia e Innovación (PGE and FEDER funding, Projects CTQ2009-11457 andMAT2006- 01997) and the Principado de Asturias (Projects IB09-029 and IB09-093).
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b1073b7451fa9e8820140b90589ebd8d https://doi.org/10.1021/om100469m Zobrazit plný text záznamu