Mechanistic insight into the selective olefin-directed oxidative carbocyclization and borylation by a palladium catalyst: a theoretical study

Xiao-Wen Zheng; Ling Nie; Ya-Ping Li; Shao-Jing Liu; Feng-Yue Zhao; Xin-Yu Zhang; Xing-Dong Wang; Tao Liu

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Mechanistic insight into the selective olefin-directed oxidative carbocyclization and borylation by a palladium catalyst: a theoretical study

机译：机械洞察钯催化的选择性烯烃定向氧化碳环化和硼化：理论研究

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A mechanistic study of palladium-catalyzed oxidative carbocyclization and borylation of allenes was carried out by using density functional theory (DFT) calculations. A subtle change in the reaction conditions can cause the reaction to produce either cyclobutene product or alkenylboron compound with high chemoselectivity. Acetic acid solvent gives the alkenylboron compound as the major product, while methanol solvent favors the formation of the cyclobuteneboron product. Our calculations account for the observed solvent-controlled chemoselectivity. Lowering the polarity of the solvent disfavors the olefin insertion step and the formation of cyclobuteneboron product.

机译：通过使用密度泛函理论（DFT）计算，对钯催化的丙二烯氧化碳环化和硼化进行了机理研究。反应条件的细微变化可导致反应产生具有高化学选择性的环丁烯产物或烯基硼化合物。乙酸溶剂以链烯基硼化合物为主要产物，而甲醇溶剂则促进环丁烯硼产物的形成。我们的计算考虑了观察到的溶剂控制的化学选择性。降低溶剂的极性不利于烯烃的插入步骤和环丁烯硼产物的形成。

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《RSC Advances》 |2017年第9期|共6页
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Xiao-Wen Zheng; Ling Nie; Ya-Ping Li; Shao-Jing Liu; Feng-Yue Zhao; Xin-Yu Zhang; Xing-Dong Wang; Tao Liu;
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1. Control of Selectivity in Palladium-Catalyzed Oxidative Carbocyclization/Borylation of Allenynes [J] . Youqian Deng, Teresa Bartholomeyzik, Jan-E. Backvall Angewandte Chemie . 2013,第24期

机译：钯催化烯丙炔的氧化碳环化/硼化反应中的选择性控制
2. Palladium-Catalyzed C8-Selective C-H Arylation of Quinoline N-Oxides: Insights into the Electronic, Steric, and Solvation Effects on the Site Selectivity by Mechanistic and DFT Computational Studies [J] . Stephens David E., Lakey-Beitia Johant, Atesin Abdurrahman C., ACS catalysis . 2015,第1期

机译：钯催化的喹啉N氧化物的C8选择性C-H芳基化：通过机理和DFT计算研究深入了解电子，立体和溶剂化对位点选择性的影响
3. Mechanistic Insight into Palladium-Catalyzed Carbocyclization-Functionalization of Bisallene: A Computational Study [J] . ChemCatChem . 2019,第4期

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4. The Interaction of Nitrogen Oxides with Supported Manganese Oxide Catalysts: New Mechanistic Insights by Spectroscopic in-situ Studies [C] . A. Brueckner, U. Bentrup, J. Radnik, Tokyo Conference on Advanced Catalytic Science and Technology . 2003

机译：氮氧化物与负载氧化锰催化剂的相互作用：光谱原位研究的新机制见解
5. Mechanistic Insights Support the Development of Efficient Palladium Catalysts for Oxidative C–H Arylation with O2 [D] . Salazar, Chase A. 2021

机译：机械洞察力支持高效钯催化剂的氧化C-H芳族化与O2的开发
6. Control of Selectivity in Palladium-Catalyzed Oxidative Carbocyclization/Borylation of Allenynes [O] . Youqian Deng, Teresa Bartholomeyzik, Jan-E Bäckvall -1

机译：钯催化丙二炔氧化碳环化/硼化的选择性控制
7. Mechanistic insight into the selective olefin-directed oxidative carbocyclization and borylation by a palladium catalyst: a theoretical study [O] . Xiao-Wen Zheng, Ling Nie, Ya-Ping Li, 2017

机译：通过钯催化剂的选择性烯烃导向氧化碳化和硼化的机械洞察：理论研究

Mechanistic insight into the selective olefin-directed oxidative carbocyclization and borylation by a palladium catalyst: a theoretical study

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