ChemInform Abstract: Gold(I)-Catalyzed Enantioselective Intermolecular Hydroarylation of Allenes with Indoles and Reaction Mechanism by Density Functional Theory Calculations.

ChemInform ◽  
2011 ◽  
Vol 42 (26) ◽  
pp. no-no
Author(s):  
Ming-Zhong Wang ◽  
Cong-Ying Zhou ◽  
Zhen Guo ◽  
Ella Lai-Ming Wong ◽  
Man-Kin Wong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

scholarly journals Catalyzed Ethanol Chemical Looping Gasification Mechanism on the Perfect and Reduced Fe2O3 Surfaces

Energies ◽  
2021 ◽  
Vol 14 (6) ◽  
pp. 1663
Author(s):  
Laixing Luo ◽  
Xing Zheng ◽  
Jianye Wang ◽  
Wu Qin ◽  
Xianbin Xiao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Oxygen Carrier ◽  
Catalytic Decomposition ◽  
Density Functional Theory Calculations ◽  
Chemical Looping ◽  
Functional Theory ◽  
Barrier Energy ◽  
Gasification Technology

Biomass chemical looping gasification (CLG) is a novel gasification technology for hydrogen production, where the oxygen carrier (OC) transfers lattice oxygen to catalytically oxidize fuel into syngas. However, the OC is gradually reduced, showing different reaction activities in the CLG process. Fully understanding the CLG reaction mechanism of fuel molecules on perfect and reduced OC surfaces is necessary, for which the CLG of ethanol using Fe2O3 as the OC was introduced as the probe reaction to perform density functional theory calculations to reveal the decomposition mechanism of ethanol into the synthesis gas (including H2, CH4, ethylene, formaldehyde, acetaldehyde, and CO) on perfect and reduced Fe2O3(001) surfaces. When Fe2O3(001) is reduced to FeO0.375(001), the calculated barrier energy decreases and then increases again, suggesting that the reduction state around FeO(001) favors the catalytic decomposition of ethanol to produce hydrogen, which proves that the degree of reduction has an important effect on the CLG reaction.

Theoretical studies on Rh(iii)-catalyzed regioselective C–H bond cyanation of indole and indoline

2019 ◽  
Vol 48 (1) ◽  
pp. 168-175 ◽  
Author(s):  
Chao Deng ◽  
Yingxin Sun ◽  
Yi Ren ◽  
Weihua Zhang
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Theoretical Studies ◽  
Functional Theory

Density functional theory calculations were carried out to study the reaction mechanism of the Rh(iii)-catalyzed regioselective C–H cyanation of indole and indoline with N-cyano-N-phenyl-para-methylbenzenesulfonamide (NCTS).

The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations

2010 ◽  
Vol 55 (27) ◽  
pp. 7975-7981 ◽  
Author(s):  
Vladimir Tripković ◽  
Egill Skúlason ◽  
Samira Siahrostami ◽  
Jens K. Nørskov ◽  
Jan Rossmeisl
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Functional Theory

Cleavage of an Iron-Silicon Bond by Hexamethylphosphoric Triamide: Synthesis and Characterization of [SiCl3(HMPA)3]+[Fe(CO)4SiCl3]–

2009 ◽  
Vol 64 (11-12) ◽  
pp. 1553-1557 ◽  
Author(s):  
Van An Du ◽  
Stefan O. Baumann ◽  
Gregor N. Stipicic ◽  
Ulrich Schubert
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Synthesis And Characterization ◽  
Hexamethylphosphoric Triamide ◽  
Functional Theory ◽  
Iron Silicon

Addition of excess hexamethylphosphoric triamide (HMPA) to cis-Fe(CO)4(SiCl3)2 led to the exclusive formation of the new complex [SiCl3(HMPA)3]+ [Fe(CO)4SiCl3]− by cleavage of an ironsilicon bond. A reaction mechanism is presented, based on density functional theory calculations

Understanding the Reaction Mechanism of Gold-Catalyzed Reactions of 2,1-Benzisoxazoles with Propiolates and Ynamides

2021 ◽  
Author(s):  
Zhaoyuan Yu ◽  
Shu-Juan Lin ◽  
Zhenyang Lin
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Catalyzed Reactions

The detailed reaction mechanisms of gold-catalyzed reactions of 2,1-benzisoxazoles with propiolates and ynamides have been investigated with the aid of density functional theory calculations. Our investigation focused on the different...

scholarly journals Reaction mechanism, norbornene and ligand effects, and origins of meta-selectivity of Pd/norbornene-catalyzed C–H activation

2020 ◽  
Vol 11 (1) ◽  
pp. 113-125 ◽  
Author(s):  
Tao Yang ◽  
Chuncai Kong ◽  
Shengchun Yang ◽  
Zhimao Yang ◽  
Sen Yang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Ligand Effects ◽  
Key Steps

Density functional theory calculations disclosed the key steps of Pd/norbornene-catalyzed meta-C–H functionalization.

Calculations of NO reduction with CO over a Cu1/PMA single-atom catalyst: a study of surface oxygen species, active sites, and the reaction mechanism

2019 ◽  
Vol 21 (19) ◽  
pp. 9975-9986
Author(s):  
Chun-Guang Liu ◽  
Cong Sun ◽  
Meng-Xu Jiang ◽  
Li-Long Zhang ◽  
Mo-Jie Sun
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Active Sites ◽  
Density Functional ◽  
No Reduction ◽  
Density Functional Theory Calculations ◽  
Single Atom ◽  
Oxygen Species ◽  
Surface Oxygen ◽  
Functional Theory

Density functional theory calculations have been employed to probe the reaction mechanism of NO reduction with CO over a Cu1/PMA (PMA is the phosphomolybdate, Cs3PMo12O40) single-atom catalyst.

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