A density functional study of chiral phosphoric acid-catalyzed direct arylation of trifluoromethyl ketone and diarylation of methyl ketone: reaction mechanism and the important role of the CF3 group

2014 ◽  
Vol 12 (12) ◽  
pp. 1908 ◽  
Author(s):  
Aiping Fu ◽  
Wei Meng ◽  
Hongliang Li ◽  
Jing Nie ◽  
Jun-An Ma
Keyword(s):  
Reaction Mechanism ◽  
Phosphoric Acid ◽  
Density Functional ◽  
Methyl Ketone ◽  
Functional Study ◽  
Direct Arylation ◽  
Density Functional Study ◽  
Chiral Phosphoric Acid ◽  
Acid Catalyzed

Role of keto–enol tautomerization in a chiral phosphoric acid catalyzed asymmetric thiocarboxylysis of meso-epoxide: a DFT study

2015 ◽  
Vol 13 (45) ◽  
pp. 10981-10985 ◽  
Author(s):  
Manjaly J. Ajitha ◽  
Kuo-Wei Huang
Keyword(s):  
Density Functional Theory ◽  
Phosphoric Acid ◽  
Dft Calculations ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Chiral Phosphoric Acid ◽  
Acid Catalyzed

The mechanism of a chiral phosphoric acid catalyzed thiocarboxylysis of meso-epoxide was investigated by density functional theory (DFT) calculations (M06-2X).

scholarly journals Density functional study on the CO oxidation reaction mechanism on MnN2-doped graphene

RSC Advances ◽  
2020 ◽  
Vol 10 (46) ◽  
pp. 27856-27863
Author(s):  
Mingming Luo ◽  
Zhao Liang ◽  
Chao Liu ◽  
Xiaopeng Qi ◽  
Mingwei Chen ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Co Oxidation ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Co Oxidation Reaction ◽  
Doped Graphene ◽  
First Time

The various COOR mechanisms on MnN2-doped graphene (MnN2C2: MnN2C2-hex, MnN2C2-opp, MnN2C2-pen) were investigated for the first time.

Role of Solvation in the Reduction of the Uranyl Dication by Water:  A Density Functional Study

2004 ◽  
Vol 43 (13) ◽  
pp. 4080-4090 ◽  
Author(s):  
Lyudmila V. Moskaleva ◽  
Sven Krüger ◽  
Andreas Spörl ◽  
Notker Rösch
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Density Functional Study
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