Hydroalkynylation of Enamides Using Iridium or Rhodium Complexes: DFT Study on the Mechanism and Regioselectivity

Yu Zhaoyuan; Meng Ling; Lin Zhenyang

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Hydroalkynylation of Enamides Using Iridium or Rhodium Complexes: DFT Study on the Mechanism and Regioselectivity

机译：使用铱或铑配合物的氨基胺化：DFT研究机制和区域选择性

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DFT calculations have been carried out to study the mechanisms and origin of regioselectivity in Rh- and Ir-catalyzed hydroalkynylation of enamides with terminal alkynes. The two reactions, despite being catalyzed by the same group of transition metals, follow different reaction mechanisms. Through detailed DFT calculations, insight into the mechanisms is obtained and the different regioselectivity is understood.

机译：已经进行了DFT计算，以研究Rh-和IR催化的氨基磷酸酯与末端炔烃的氨基和IR催化的氨基胺化的机制和起源。尽管通过相同的过渡金属催化，但两种反应，遵循不同的反应机制。通过详细的DFT计算，获得了对机制的洞察力，并且理解不同的区域选择性。

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《Organometallics》 |2019年第15期|共9页
作者
Yu Zhaoyuan; Meng Ling; Lin Zhenyang;
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Hong Kong Univ Sci &

Technol Dept Chem Kowloon Clear Water Bay Hong Kong Peoples R China;

Hong Kong Univ Sci &

Technol Dept Chem Kowloon Clear Water Bay Hong Kong Peoples R China;

Hong Kong Univ Sci &

Technol Dept Chem Kowloon Clear Water Bay Hong Kong Peoples R China;

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正文语种 eng
中图分类元素有机化合物;
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1. Hydroalkynylation of Enamides Using Iridium or Rhodium Complexes: DFT Study on the Mechanism and Regioselectivity [J] . Yu Zhaoyuan, Meng Ling, Lin Zhenyang Organometallics . 2019,第15期

机译：使用铱或铑配合物的氨基胺化：DFT研究机制和区域选择性
2. Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms.20.Carbon -Hydrogen and Carbon-Carbon Bond Activation of Cyclopropane by Cationic Iridium(III) and Neutral Rhodium(I) and Iridium(I) Complexes [J] . Charles Edwin Webster, Michael B.Hall Organometallics . 2001,第26期

机译：无机和有机金属反应机理的理论研究20.阳离子铱（III）和中性铑（I）和铱（I）配合物活化环丙烷的碳氢键和碳碳键
3. Ring-expanded iridium and rhodium N-heterocyclic carbene complexes: a comparative DFT study of heterocycle ring size and metal center diversity [J] . Karaca E. O., Akkoc M., Oz E., Journal of Coordination Chemistry . 2017,第7a8期

机译：环形膨胀的铱和铑N-杂环卡宾络合物：杂环齿圈和金属中心多样性的对比DFT研究
4. Bifunctional Selective Hydrosilylation of Terminal Alkynes by Bis(carbene)Iridium(III)and Rhodium(III)Complexes [C] . Luis A.Oro Annual Saudi-Japan Symposium on Technology in Petroleum Refining and Petrochemicals . 2018

机译：双（卡宾烯）铱（III）和铑（III）配合物的末端炔烃的双官能选择性氢化硅烷化
5. Theoretical studies on intermolecular versus intramolecular carbon-hydrogen bond activation in rhodium, iridium, and zirconium complexes, and on the ethene to hydridovinyl interconversion in rhodium and iridium complexes [D] . Jimenez-Catano, Rogelio. 1995

机译：铑，铱和锆络合物中分子间和分子内碳氢键活化的理论研究，以及铑和铱络合物中乙烯向氢化乙烯基的相互转化的理论研究
6. Mechanism reactivity and regioselectivity in rhodium-catalyzed asymmetric ring-opening reactions of oxabicyclic alkenes: a DFT Investigation [O] . Zheng-Hang Qi, Yi Zhang, Yun Gao, -1

机译：铑催化氧杂双环烯烃的不对称开环反应的机理反应性和区域选择性：DFT研究
7. C–N bond coupling reactions of ammonia with acetone promoted by iridium and rhodium complexes: Experimental and DFT studies [O] . Betoré M. Pilar, García-Orduña P., Lahoz Fernando J., 2017

机译：铱和铑配合物促进氨与丙酮的C–N键偶联反应：实验和DFT研究

Hydroalkynylation of Enamides Using Iridium or Rhodium Complexes: DFT Study on the Mechanism and Regioselectivity

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