On the Existence of an N-Metalated N-Heterocyclic Carbene: A Theoretical Study
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- 作者：Javier Ruiz ; Bernab F. Perandones ; Juan F. Van der Maelen ; Santiago Garca-Granda
- 刊名：Organometallics
- 出版年：2010
- 出版时间：October 25, 2010
- 年：2010
- 卷：29
- 期：20
- 页码：4639-4642
- 全文大小：742K
- 年卷期：v.29,no.20(October 25, 2010)
- ISSN：1520-6041
文摘
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.