scholarly journals Theoretical study on the reaction mechanism of the reaction of FC(O)O with NO

2008 ◽  
Vol 57 (11) ◽  
pp. 7349
Author(s):  
Zhao Jiang ◽  
Cui Lei ◽  
Zeng Xiang-Hua ◽  
Xu Xiu-Lian
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Study ◽  
Mechanism Of The Reaction

THEORETICAL STUDY ON THE MECHANISM OF THE REACTION OF Ni(d10 1S) + H2 + CO2 → NiCO + H2O

2005 ◽  
Vol 04 (02) ◽  
pp. 449-459 ◽  
Author(s):  
SONG QIN ◽  
CHANGWEI HU ◽  
HUAQING YANG
Keyword(s):  
Reaction Mechanism ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Barrier ◽  
Energy Surface ◽  
Theoretical Study ◽  
Bond Cleavage ◽  
Rate Determining Step ◽  
Singlet Potential Energy Surface ◽  
Mechanism Of The Reaction

The detailed singlet potential energy surface (PES) of the reaction of Ni ( d 10 1 S ) + H 2 + CO 2→ NiCO + H2O is investigated at the CCSD(T) /6-311+ G(2d,2p) // B3LYP /6-311+ G(2d,2p) levels in order to explore possible reaction mechanism of CO 2 hydrogenation on Ni center. The calculation predicts that the co-interacted H 2 involved C–O bond cleavage of CO 2 molecule is prior to the dissociation of adsorbed H 2 molecule, and the entire reaction is exothermic by 297.3 kJ/mol with an energy barrier of 137.7 kJ/mol. The rate-determining step (RDS) for the overall reaction is predicted to be the insertion of Ni into the C–O bond of the CO 2 moiety.

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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