原解
化学
位阻效应
区域选择性
配体(生物化学)
电子效应
催化作用
组合化学
立体选择性
立体化学
动力控制
药物化学
有机化学
受体
生物化学
作者
Shichao Hong,Xue Zhang
标识
DOI:10.1002/ajoc.202200689
摘要
Abstract The mechanism of the Cu‐catalyzed borylations of allenes with bis (pinacolato) diboron has been studied by DFT calculations. The possible pathways involve two key steps, borylcupration and γ‐protonolysis. Computed results show that the γ ‐protonolysis step is not only the rate‐limiting step but also determines the regioselectivity. When employing monophosphine P( p ‐MeOC 6 H 4 ) 3 as the ligand, the electronic and steric effects are both effective in the control of regio‐ and stereoselectivity; however, for sterically hindered bulky bisphosphine ligand BIPHEP, it is the steric hindrance that reverses the regioselectivity of the γ‐protonolysis process.
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