Computational study on the mechanism of hydroboration of CO2 catalysed by POCOP pincer nickel thiolate complexes: concerted catalysis and hydride transfer by a shuttle

2021 ◽  
Vol 50 (8) ◽  
pp. 2903-2914
Author(s):  
Nana Ma ◽  
Chenhao Tu ◽  
Qingli Xu ◽  
Wenyue Guo ◽  
Jie Zhang ◽  
...  
Keyword(s):  
Computational Study ◽  
Hydride Transfer ◽  
Dft Computations ◽  
Thiolate Complexes

The concerted catalysis and hydride shuttle mechanism for pincer nickel thiolate catalysed hydroboration of CO2 was established by DFT computations.

scholarly journals Hydride Transfer versus Deprotonation Kinetics in the Isobutane–Propene Alkylation Reaction: A Computational Study

ACS Catalysis ◽  
2017 ◽  
Vol 7 (12) ◽  
pp. 8613-8627 ◽  
Author(s):  
Chong Liu ◽  
Rutger A. van Santen ◽  
Ali Poursaeidesfahani ◽  
Thijs J. H. Vlugt ◽  
Evgeny A. Pidko ◽  
...  
Keyword(s):  
Computational Study ◽  
Hydride Transfer ◽  
Alkylation Reaction

P- or S-Doped Graphdiyne as a Superior Metal-Free Electrocatalyst for Hydrogen Evolution Reaction: A Computational Study

2021 ◽  
Author(s):  
Siyao Wang ◽  
Dongxu Jiao ◽  
Jingwei Liu ◽  
Jing-Xiang Zhao ◽  
Yongchen Shang
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Hydrogen Generation ◽  
Computational Study ◽  
Functional Theory ◽  
Metal Free ◽  
Dft Computations

Searching for stable, efficient, and inexpensive metal-free electrocatalysts for hydrogen evolution reaction (HER) is crucial for sustainable hydrogen generation. Herein, by means of density functional theory (DFT) computations, we proposed...

scholarly journals Hydrogen Atom vs. Hydride Transfer in Cytochrome P450 Oxidations: A Combined Mass Spectrometry and Computational Study

2018 ◽  
Vol 2018 (17) ◽  
pp. 1854-1865 ◽  
Author(s):  
Fabián G. Cantú Reinhard ◽  
Simonetta Fornarini ◽  
Maria Elisa Crestoni ◽  
Sam P. de Visser
Keyword(s):  
Mass Spectrometry ◽  
Cytochrome P450 ◽  
Hydrogen Atom ◽  
Computational Study ◽  
Hydride Transfer
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