Group‐IV‐based selective CH bond activation of a diamondoid—A density functional theory study

2021 ◽  
Author(s):  
Motasem Suleiman ◽  
Fioralba Taullaj ◽  
Ulrich Fekl
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bond Activation ◽  
Group Iv ◽  
Density Functional Theory Study ◽  
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.

Energy analysis of the chemical bond in group IV and V complexes: A density functional theory study

2005 ◽  
Vol 101 (6) ◽  
pp. 869-877 ◽  
Author(s):  
O. Kh. Poleshchuk ◽  
E. L. Shevchenko ◽  
V. Branchadell ◽  
M. Lein ◽  
G. Frenking
Keyword(s):  
Density Functional Theory ◽  
Chemical Bond ◽  
Density Functional ◽  
Energy Analysis ◽  
Group Iv ◽  
Density Functional Theory Study ◽  
Functional Theory
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