Theoretical study on the reaction mechanism of hydrogenation of furfural to furfuryl alcohol on Lewis acidic BEA zeolites: effects of defect structure and tetravalent metals substitution

2017 ◽  
Vol 19 (35) ◽  
pp. 24042-24048 ◽  
Author(s):  
Yuwanda Injongkol ◽  
Thana Maihom ◽  
Piti Treesukul ◽  
Jakkapan Sirijaraensre ◽  
Bundet Boekfa ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Defect Structure ◽  
Furfuryl Alcohol ◽  
Theoretical Study ◽  
Hydrogenation Reaction ◽  
Metal Substitution ◽  
Furfural Hydrogenation

We examined the catalytic roles of the defect structure and tetravalent-metal substitution on Lewis acidic BEA Zeolites for the furfural hydrogenation reaction using the DFT approach.

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

scholarly journals Theoretical study on the thermal dissociation of FOX-7 promoted by NO2

2021 ◽  
Author(s):  
Shuhui Yin ◽  
Qiong Zhu ◽  
Jianyong Liu ◽  
Panwang Zhou
Keyword(s):  
Reaction Mechanism ◽  
Hot Spots ◽  
Quantum Chemical ◽  
High Performance ◽  
Catalytic Effect ◽  
Theoretical Study ◽  
Energetic Material ◽  
Thermal Dissociation ◽  
Bimolecular Reaction ◽  
Low Sensitivity

1,1-diamino-2,2-dinitroethene (FOX-7) is a novel energetic material with high performance and low sensitivity. In order to deeply understand the reaction mechanism in the initiation “hot spots” of FOX-7 and reveal the growth mechanism of these initiation “hot spots” in the explosion process, the detailed mechanisms of bimolecular reaction of NO2 and FOX-7, as well as the subsequent reactions have been investigated by the quantum chemical calculations. The mechanism of NO2 and FOX-7 bimolecular reaction and the catalytic effect of NO2 were revealed by three key dissociation paths. It is demonstrated that the NO2 molecule plays an important role in promoting the decomposition of the FOX-7 molecule, and the main exothermic pathways were the reactions between oxidizing intermediates (NO, NO2), and reducing intermediates (CO, NH3).

scholarly journals Theoretical Study of the Isomerization Reaction Mechanism of Nitrile N-Oxide to Isocyanate under Basic Conditions

2019 ◽  
Vol 18 (5) ◽  
pp. 230-232
Author(s):  
Yuki ISHIYAMA ◽  
Yoshihiro HAYASHI ◽  
Toshikazu TAKATA ◽  
Susumu KAWAUCHI
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Study ◽  
Isomerization Reaction
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