Catalytic Mechanism of Calcium on the Formation of HCN during Pyrolysis of Pyrrole and Indole: A Theoretical Study

2019 ◽  
Vol 33 (11) ◽  
pp. 11516-11523 ◽  
Author(s):  
Ji Liu ◽  
Xin-rui Fan ◽  
Wei Zhao ◽  
Bin Hu ◽  
Ding-jia Liu ◽  
...  
Keyword(s):  
Catalytic Mechanism ◽  
Theoretical Study

Why does tautomycetin thioesterase prefer hydrolysis to macrocyclization? Theoretical study on its catalytic mechanism

2019 ◽  
Vol 9 (22) ◽  
pp. 6391-6403
Author(s):  
Lei Liu ◽  
Wentao Tao ◽  
Linquan Bai ◽  
Eung-Soo Kim ◽  
Yi-Lei Zhao ◽  
...  
Keyword(s):  
Molecular Basis ◽  
Catalytic Mechanism ◽  
Theoretical Study

In this study, we attempted to uncover the reasons why Tautomycetin thioesterase (TMC TE) prefers hydrolysis rather than macrocyclization, and reveal the molecular basis of TE-catalyzed hydrolysis and macrocyclization.

Catalytic Mechanism of Glyoxalase I:  A Theoretical Study

2001 ◽  
Vol 123 (42) ◽  
pp. 10280-10289 ◽  
Author(s):  
Fahmi Himo ◽  
Per E. M. Siegbahn
Keyword(s):  
Catalytic Mechanism ◽  
Theoretical Study ◽  
Glyoxalase I

scholarly journals Theoretical study of catalytic mechanism for single-site water oxidation process

2012 ◽  
Vol 109 (39) ◽  
pp. 15669-15672 ◽  
Author(s):  
X. Lin ◽  
X. Hu ◽  
J. J. Concepcion ◽  
Z. Chen ◽  
S. Liu ◽  
...  
Keyword(s):  
Water Oxidation ◽  
Catalytic Mechanism ◽  
Theoretical Study ◽  
Oxidation Process ◽  
Single Site ◽  
Site Water

A Theoretical Study of the Catalytic Mechanism of Formate Dehydrogenase

2008 ◽  
Vol 112 (32) ◽  
pp. 10012-10022 ◽  
Author(s):  
R. Castillo ◽  
M. Oliva ◽  
S. Martí ◽  
V. Moliner
Keyword(s):  
Formate Dehydrogenase ◽  
Catalytic Mechanism ◽  
Theoretical Study

Quantum chemistry study on the oxidation of NO catalyzed by ZSM5 supported Mn/Co–Al/Ce

2017 ◽  
Vol 16 (05) ◽  
pp. 1750044 ◽  
Author(s):  
Zhengcheng Wen ◽  
Mengmeng Du ◽  
Yuan Li ◽  
Zhihua Wang ◽  
Jiangrong Xu ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Catalytic Effect ◽  
Catalytic Mechanism ◽  
Theoretical Study ◽  
No Oxidation ◽  
Quantum Chemistry Calculation ◽  
Detailed Mechanism ◽  
Chemistry Calculation ◽  
Oxidation Of No ◽  
Theoretical Results

The detailed mechanism of NO oxidation catalyzed by ZSM5 supported Mn/Co–Al/Ce is investigated and revealed by Quantum Chemistry Calculation. A three-step catalytic mechanism for NO oxidation is proposed and studied. Theoretical results show that, the activate energies of reactions catalyzed by ZSM-5 supported Mn/Co (71.1[Formula: see text]kJ/mol/80.6[Formula: see text]kJ/mol) are much lower than that obtained from the direct NO oxidation. This indicates that the ZSM-5 supported Mn/Co has an obvious catalytic effect. When the active center Si is replaced by Al and Ce, the activation energies are further decreased to about 40[Formula: see text]kJ/mol. This indicates that the doping of Al and Ce can obviously improve the catalytic effect. The theoretical study illustrates that the catalysts for NO oxidation not only relate to the supported transition metal such as Co and Mn, but also highly relate to the activity centers such as Al and Ce.

Catalytic Mechanism of Galactose Oxidase:  A Theoretical Study

2000 ◽  
Vol 122 (33) ◽  
pp. 8031-8036 ◽  
Author(s):  
Fahmi Himo ◽  
Leif A. Eriksson ◽  
Feliu Maseras ◽  
Per E. M. Siegbahn
Keyword(s):  
Catalytic Mechanism ◽  
Theoretical Study ◽  
Galactose Oxidase

Theoretical study on the mechanism and enantioselectivity of NHC-catalyzed intramolecular SN2′ nucleophilic substitution: what are the roles of NHC and DBU?

2018 ◽  
Vol 5 (9) ◽  
pp. 1493-1501 ◽  
Author(s):  
Huimin Zhang ◽  
Hao Xu ◽  
Huining Bai ◽  
Donghui Wei ◽  
Yanyan Zhu ◽  
...  
Keyword(s):  
Nucleophilic Substitution ◽  
Catalytic Mechanism ◽  
Theoretical Study ◽  
Dft Method

A possible catalytic mechanism was proposed and studied in very detail by using the DFT method for a recently reported enantioselective intramolecular SN2′ substitution of aldehydes with trisubstituted allylic bromides.

scholarly journals 1P074 Theoretical Study on Catalytic Mechanism of Nitrile Hydratase(01D. Protein:Function,Poster)

2013 ◽  
Vol 53 (supplement1-2) ◽  
pp. S118
Author(s):  
Megumi Kayanuma ◽  
Kyohei Hanaoka ◽  
Mitsuo Shoji
Keyword(s):  
Nitrile Hydratase ◽  
Catalytic Mechanism ◽  
Theoretical Study
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