镍催化烯烃氢官能化反应区域选择性的起源：配体间氢转移机理。
Origins of regioselectivity in Ni-catalyzed hydrofunctionalization of alkenes ligand-to-ligand hydrogen transfer mechanism.
机构信息
School of Chemistry and Chemical Engineering, Key Laboratory of Colloid and Interface Chemistry, Ministry of Education, Shandong University, Jinan, Shandong, 250100, China.
Key Lab for Materials of Energy Conversion and Storage of Shanxi Province and Key Lab of Chemical Biology and Molecular Engineering of Ministry of Education, Institute of Molecular Science, Shanxi University, Taiyuan, Shanxi, 030006, China.
出版信息
Chem Commun (Camb). 2022 Aug 2;58(62):8650-8653. doi: 10.1039/d2cc02691k.
The origins of regioselectivity in Ni-catalyzed alkene hydrofunctionalizations were computationally investigated by using energy decomposition analysis. The results indicate the Markovnikov selectivity with aryl-substituted alkenes is favored due to the stabilizing charge transfer effect, and the anti-Markovnikov selectivity with alkyl-substituted alkenes is favored because of the destabilizing Pauli repulsion effect.
通过使用能量分解分析，计算研究了 Ni 催化烯烃氢官能化反应中区域选择性的起源。结果表明，由于稳定的电荷转移效应，芳基取代烯烃具有 Markovnikov 选择性，而由于不稳定的 Pauli 排斥效应，烷基取代烯烃具有反-Markovnikov 选择性。
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