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How a Bismuth(III) Catalyst Achieves Greatest Activation of Organic Lewis Bases in a Catalytic Reaction: Insights from DFT Calculations
ChemCatChem ( IF 4.5 ) Pub Date : 2020-10-30 , DOI: 10.1002/cctc.202001688
Rasool Babaahmadi 1 , Mona Jalali 1 , Jason A. Smith 1 , Brian F. Yates 1 , Alireza Ariafard 1
Affiliation  

Density functional theory (DFT) was utilized to understand how bismuth(III) salts (BiX3) achieve greatest activation of organic Lewis bases in a catalytic reaction. It is reported in the literature that the BiX3 reactivity originates from its low lying Bi−X σ* orbital. In contrast to this belief, we will show here that for BiX3 to effectively serve as a catalyst, a p orbital of bismuth needs to be involved in activating organic substrates.

中文翻译:

铋(III)催化剂如何在催化反应中最大程度地活化有机路易斯碱:DFT计算的见解

利用密度泛函理论(DFT)来了解铋(III)盐(BiX 3)如何在催化反应中最大程度地活化有机路易斯碱。据文献报道,BiX 3反应性源自其低位的Bi- Xσ *轨道。与此信念相反,我们将在这里表明,要使BiX 3有效地充当催化剂,铋的p轨道需要参与活化有机底物。
更新日期:2020-10-30
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