期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 144, 期 7, 页码 3137-3145出版社
AMER CHEMICAL SOC
DOI: 10.1021/jacs.1c12360
关键词
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资金
- National Natural Science Foundation of China [21773214, 21822303, 21772020]
- Natural Science Foundation for Excellent Young Scientist in Henan Province [212300410083]
- 111 Project [D20003]
- Backbone Teacher Project [2020GGJS016]
- National Supercomputing Center in Zhengzhou
- Australian Research Council [FL170100041]
A new model named relayed proton-coupled electron transfer (relayed-PCET) for diradical generation is proposed and confirmed in this study, which can open a door for new radical-radical cross-coupling reactions. Quantum mechanics calculations reveal the exact electronic structural changes during the radical processes for the first time.
Diradical generation followed by radical-radical cross-coupling is a powerful synthetic tool, but its detailed mechanism has yet to be established. Herein, we proposed and confirmed a new model named relayed proton-coupled electron transfer (relayed-PCET) for diradical generation, which could open a door for new radical-radical cross-coupling reactions. Quantum mechanics calculations were performed on a selected carbene-mediated diradical cross-coupling reaction model and a designed model, and the exact electronic structural changes during the radical processes have been observed for the first time.
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