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  5. Computational Insights into the Mechanism for Single Electron Transfer in Visible-Light Photoredox C

Computational Insights into the Mechanism for Single Electron Transfer in Visible-Light Photoredox C

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：h482649
【摘 要】
：
Photoredox catalysis relies on excited-state single-electron transfer(SET)processes to drive unique photochemical reactions.In this work accurate electronic structure calculations at the CASPT2//CASSC
【作 者】
：
Wenjing Yang Xuebo Chen Weihai Fang 
【机 构】
：
Key Laboratory of Theoretical and Computational Photochemistry of Ministry of Education,Department o
【出 处】
：
第十三届全国量子化学会议
【发表日期】
：
2017年10期
【关键词】
：
Photoredox catalysis single-electron transfer Marcus electron transfer theory CA 
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　　Photoredox catalysis relies on excited-state single-electron transfer(SET)processes to drive unique photochemical reactions.In this work accurate electronic structure calculations at the CASPT2//CASSCF/PCM level of theory are employed to provide new insights into the SET initiation,activation,and deactivation in the photoredox α-vinylation reactions mediated by iridium(Ⅲ)catalysts.
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