期刊
ACS CATALYSIS
卷 9, 期 10, 页码 9387-9392出版社
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.9b02952
关键词
DFT calculations; C-H activation; metallalkenyl; metallallylcarbenoid; mechanism; regioselectivity; ruthenium
资金
- NSFC [21673301, 21977019, 21973113, 21803081, 21573292]
- Guangdong Natural Science Funds for Distinguished Young Scholar [2015A030306027]
- Tip-top Youth Talents of Guangdong special support program [20153100042090537]
- Fundamental Research Funds for the Central Universities
In this work, we present an alternative metallallylcarbenoid mechanism for the Ru-catalyzed annulation of benzoic acid with alkyne. Generally, this reaction was believed to proceed through the C-H bond metalation, the alkyne insertion, and the reductive elimination through the metallalkenyl species or the metallacyclopropene. However, a metallallylcarbenoid species containing both metallallyl and metal carbenoid is found to be crucial to promote a facile 6-endo-trig annulation because of its distinctive eta(4) coordinated structure. The recognition of the metallallylcarbenoid mechanism should be helpful to understand the mechanism, reactivity, and selectivity of ruthenium catalysis.
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