| Mechanism of rhodium(III)-catalyzed formal C(sp3)H activation/spiroannulation of α-arylidene pyrazolones with alkynes: A computational study |
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| 作者姓名： | Hongyan Zou Zhong-Liang Wang Yang Cao Genping Huang |
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| 作者单位： | a Tianjin Key Laboratory of Water Resources and Environment, Tianjin Normal University, Tianjin 300387, China;
b Department of Chemistry, School of Science, Tianjin University, Tianjin 300072, China;
c Institute of New Energy, Shenzhen 518031, China |
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| 基金项目： | This work was supported by the National Natural Science Foundation of China (No. 21503143), the Tianjin Natural Science Foundation (Nos. 16JCQNJC05600 and 16JCYBJC43600) and the Talent Research Start-up Fund of Tianjin Normal University (No. 5RL139). Yang Cao acknowledges the support from the Shenzhen Peacock Plan (No. 1208040050847074). |
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| 摘 要： | DFT calculations were performed to investigate the rhodium-catalyzed formal C(sp3)-H activation/ spiroannulation of α-arylidene pyrazolones with alkynes. The calculations indicate that the spiroannulation through the proposed C-C reductive elimination is kinetically unfeasible. Instead, the C-C coupling from the eight-membered rhodacycle was proposed to account for the experimental results
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| 收稿时间： | 15 September 2017 |
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