Density Functional Theory Study of Cu-ZSM-5-Catalyzed C–H Bond Activation: The Importance of Active Centers

2018 ◽  
Vol 122 (50) ◽  
pp. 28645-28651 ◽  
Author(s):  
Xin Liu ◽  
Jie Zhang ◽  
Chongpin Huang ◽  
Xiuliang Sun
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bond Activation ◽  
Density Functional Theory Study ◽  
Active Centers ◽  
Functional Theory

Does a multiply bonded oxo ligand directly participate in B–H bond activation by a high-valent di-oxo-molybdenum(vi) complex? A density functional theory study

2015 ◽  
Vol 5 (6) ◽  
pp. 3259-3269 ◽  
Author(s):  
Liangfang Huang ◽  
Jiandi Wang ◽  
Xiaoqin Wei ◽  
Haiyan Wei
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bond Activation ◽  
Organic Substrates ◽  
Density Functional Theory Study ◽  
Molybdenum Complex ◽  
Functional Theory ◽  
Multiply Bonded ◽  
High Valent ◽  
Oxo Ligand

The multiply bonded oxo ligand does not participate in the activation of the B–H bond with organic substrates of amides, amines, and nitriles by the high-valent oxo-molybdenum complex MoO2Cl2.

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