Theoretical study on reaction mechanism of the vinyl radical with nitrogen atom

2004 ◽  
Vol 686 (1-3) ◽  
pp. 123-130 ◽  
Author(s):  
Yang Sun ◽  
Qi-yuan Zhang ◽  
Xi-cheng Ai ◽  
Jian-ping Zhang ◽  
Chia-chung Sun
Keyword(s):  
Reaction Mechanism ◽  
Nitrogen Atom ◽  
Theoretical Study ◽  
Vinyl Radical

Theoretical study on the reaction mechanism of vinyl radical with formyl cyanide

2009 ◽  
Vol 897 (1-3) ◽  
pp. 1-5
Author(s):  
Shuai Feng ◽  
Wen-Zeng Duan ◽  
Qing Liu ◽  
Feng-Ling Liu
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Study ◽  
Vinyl Radical

scholarly journals Ag2O versus Cu2O in the Catalytic Isomerization of Coordinated Diaminocarbenes to Formamidines: A Theoretical Study

Materials ◽  
2022 ◽  
Vol 15 (2) ◽  
pp. 491
Author(s):  
Juan F. Van der Maelen ◽  
Javier Ruiz
Keyword(s):  
Reaction Mechanism ◽  
Nitrogen Atom ◽  
Carbon Atom ◽  
Transition State ◽  
Theoretical Study ◽  
Theoretical Calculations ◽  
Experimental Results ◽  
Similar Reaction ◽  
Isomerization Process ◽  
Catalytic Isomerization

DFT theoretical calculations for the Ag2O-induced isomerization process of diaminocarbenes to formamidines, coordinated to Mn(I), have been carried out. The reaction mechanism found involves metalation of an N-H residue of the carbene ligand by the catalyst Ag2O and the formation of a key transition state showing a μ-η2:η2 coordination of the formamidinyl ligand between manganese and silver, which allows a translocation process of Mn(I) and silver(I) ions between the carbene carbon atom and the nitrogen atom, before the formation of the formamidine ligand is completed. Calculations carried out using Cu2O as a catalyst instead of Ag2O show a similar reaction mechanism that is thermodynamically possible, but highly unfavorable kinetically and very unlikely to be observed, which fully agrees with experimental results.

Theoretical Study on the Reaction Mechanism of Vinyl Radical with Formaldehyde

2005 ◽  
Vol 109 (37) ◽  
pp. 8419-8423 ◽  
Author(s):  
Hong-bin Xie ◽  
Yi-hong Ding ◽  
Chia-chung Sun
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Study ◽  
Vinyl Radical

Theoretical study of the ketonization reaction mechanism of acetic acid over SiO2

2009 ◽  
Author(s):  
Mendel Fleisher ◽  
E. Lukevics ◽  
L. Leite ◽  
D. Jansone ◽  
K. Edolfa ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Reaction Mechanism ◽  
Theoretical Study

Oxidation Reaction by Xanthine Oxidase. Theoretical Study of Reaction Mechanism

2007 ◽  
Vol 129 (26) ◽  
pp. 8131-8138 ◽  
Author(s):  
Tatsuo Amano ◽  
Noriaki Ochi ◽  
Hirofumi Sato ◽  
Shigeyoshi Sakaki
Keyword(s):  
Reaction Mechanism ◽  
Xanthine Oxidase ◽  
Oxidation Reaction ◽  
Theoretical Study

Theoretical study on the reaction mechanism for the hydrolysis of esters and amides under acidic conditions

Tetrahedron ◽  
2007 ◽  
Vol 63 (5) ◽  
pp. 1264-1269 ◽  
Author(s):  
Kenzi Hori ◽  
Yutaka Ikenaga ◽  
Kouichi Arata ◽  
Takanori Takahashi ◽  
Kenji Kasai ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Study ◽  
Acidic Conditions ◽  
Hydrolysis Of Esters ◽  
Hydrolysis Of

Theoretical study on the radical–radical reaction mechanism of CH2I + NO2

2009 ◽  
Vol 127 (1-2) ◽  
pp. 49-56 ◽  
Author(s):  
Xiu-Juan Jia ◽  
You-Jun Liu ◽  
Jing-Yu Sun ◽  
Hao Sun ◽  
Fang Wang ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Study ◽  
Radical Reaction
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