Theoretical study of the ligand effect on NHC–cobalt-catalyzed hydrogenation of ketones

2019 ◽  
Vol 9 (19) ◽  
pp. 5315-5321 ◽  
Author(s):  
Juan Wang ◽  
Kangbing Wu ◽  
Xiaotian Qi
Keyword(s):  
Theoretical Study ◽  
Catalyst Regeneration ◽  
Ligand Effect ◽  
Ketone Hydrogenation

Theoretical study of ketone hydrogenation revealed that the catalyst regeneration step is more sensitive to the ligand effect.

scholarly journals Role of water in metal catalyst performance for ketone hydrogenation: a joint experimental and theoretical study on levulinic acid conversion into gamma-valerolactone

2014 ◽  
Vol 50 (83) ◽  
pp. 12450-12453 ◽  
Author(s):  
Carine Michel ◽  
Jérémie Zaffran ◽  
Agnieszka M. Ruppert ◽  
Joanna Matras-Michalska ◽  
Marcin Jędrzejczyk ◽  
...  
Keyword(s):  
Levulinic Acid ◽  
Theoretical Study ◽  
Hydrogenation Reaction ◽  
Ruthenium Catalyst ◽  
Metal Catalyst ◽  
Ketone Hydrogenation

Water is essential to attain good performance in a hydrogenation reaction with a ruthenium catalyst.

scholarly journals Ligand Effect on the Electronic Structure of Cobalt Sulfide Clusters: A Combined Experimental and Theoretical Study

2019 ◽  
Vol 123 (41) ◽  
pp. 25121-25127 ◽  
Author(s):  
Gaoxiang Liu ◽  
Vikas Chauhan ◽  
Alexander P. Aydt ◽  
Sandra M. Ciborowski ◽  
Andrew Pinkard ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Theoretical Study ◽  
Cobalt Sulfide ◽  
Ligand Effect ◽  
Sulfide Clusters

The ligand effect on the selective C–H versus C–C bond activation of propane by NiBr+: a theoretical study

2015 ◽  
Vol 134 (3) ◽  
Author(s):  
Lianming Zhao ◽  
Qiuyue Ding ◽  
Wenbin Xu ◽  
Pengpeng Sang ◽  
Xiaoli He ◽  
...  
Keyword(s):  
Bond Activation ◽  
Theoretical Study ◽  
Ligand Effect
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