| CuC3H-团簇阴离子与CO反应：H辅助的C-C偶联 |
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| 引用本文： | 李晓娜,姜利学,刘清宇,任 熠,魏龚平. CuC3H-团簇阴离子与CO反应：H辅助的C-C偶联[J]. 化学物理学报, 2020, 33(5): 628-634 |
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| 作者姓名： | 李晓娜 姜利学 刘清宇 任 熠 魏龚平 |
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| 作者单位： | 中国科学院化学研究所，分子动态与稳态结构国家重点实验室，北京 100190；中国科学院分子科学科教融合卓越中心, 北京分子科学国家研究中心，北京 100190;中国科学院化学研究所，分子动态与稳态结构国家重点实验室，北京 100190；中国科学院大学，北京 100049；中国科学院分子科学科教融合卓越中心, 北京分子科学国家研究中心，北京 100190 |
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| 摘 要： | 本研究利用质谱和密度泛函理论计算研究了CuC3H-团簇阴离子与CO的反应. 实验结果指出CO与团簇CuC3H-中的C3H-部分偶联可生成唯一产物COC3H-. 此反应的活性和选择性远高于团簇CuC3-与CO的反应. 理论计算结果进一步明确了H辅助的C-C偶联反应.
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| 关 键 词： | C-C偶联，H辅助反应，质谱，密度泛函理论计算 |
| 收稿时间： | 2020-06-13 |
Hydrogen-Assisted C-C Coupling on Reaction of CuC3H- Cluster Anion with CO |
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| Xiao-na Li,Li-xue Jiang,Qing-yu Liu,Yi Ren,Gong-ping Wei. Hydrogen-Assisted C-C Coupling on Reaction of CuC3H- Cluster Anion with CO[J]. Chinese Journal of Chemical Physics, 2020, 33(5): 628-634 |
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| Authors: | Xiao-na Li Li-xue Jiang Qing-yu Liu Yi Ren Gong-ping Wei |
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| Abstract: | A fundamental study on C-C coupling, that is the crucial step in the Fischer-Tropschsynthesis (FTS) process to obtain multi-carbon products, is of great importance to tailor catalysts and then guide a more promising pathway. It has been demonstrated that the coupling of CO with the metal carbide can represent the early stage in the FTS process, while the related mechanism is elusive. Herein, the reactions of the CuC3H- and CuC3- cluster anions with CO have been studied by using mass spectrometry and theoretical calculations. The experimental results showed that the coupling of CO with the C3H- moiety of CuC3H- can generate the exclusive ion product COC3H-. The reactivity and selectivity of this reaction of CuC3H- with CO are greatly higher than that of the reaction of CuC3- with CO, and this H-assisted C-C coupling process was rationalized by theoretical calculations. |
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| Keywords: | C-C coupling Hydrogen-assisted reaction Mass spectrometry DFT calcula-tions |
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