Mechanistic insight into Cu/Ag-cocatalyzed C–H activation of arenes with oxygen as the terminal oxidant

RSC Advances ◽  
2016 ◽  
Vol 6 (42) ◽  
pp. 35855-35858 ◽  
Author(s):  
Gui-Yu Ruan ◽  
Zheng-Hang Qi ◽  
Ye Zhang ◽  
Wei Liu ◽  
Yong Wang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition States ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

The possible transition states of C–H activation on the dehydrogenate coupling of arenes with alcohols employing Ag(i) additives were investigated using B3LYP density functional theory.

Mechanistic Insight into Construction of Axially Chiral Biaryls via Palladium/Chiral Norbornene Cooperative Catalysis: a DFT-Based Computational Study

2021 ◽  
Author(s):  
Xuexiang Ma ◽  
Aili Feng ◽  
Chengbu Liu ◽  
Dongju Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Cooperative Catalysis ◽  
Mechanistic Insight ◽  
Aryl Bromides ◽  
Axially Chiral ◽  
Insight Into

Density functional theory calculations were performed on a prototype of three-component reactions involving aryl iodides, 2,6-substituted aryl bromides, and acrylates to understand the construction of axially chiral biaryls through the...

Mechanistic insight into H2-mediated Ni surface diffusion and deposition to form branched Ni nanocrystals: a theoretical study

2020 ◽  
Vol 22 (41) ◽  
pp. 23869-23877
Author(s):  
Yan Li ◽  
Ning Liu ◽  
Chengna Dai ◽  
Ruinian Xu ◽  
Bin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio ◽  
Surface Diffusion ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

Present work investigates the kinetic role of H2 during Ni surface diffusion and deposition to generate branched Ni nanostructures by employing density functional theory (DFT) calculations and ab initio molecule dynamic (AIMD) simulations.

Mechanistic insights into the rhodium–copper cascade catalyzed dual C–H annulation of indoles

2021 ◽  
Author(s):  
Xiaoqian He ◽  
Lei Zhu ◽  
Dan Heng ◽  
Fenru Liu ◽  
Shihan Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Diazo Compounds ◽  
Functional Theory ◽  
Unsaturated Esters ◽  
Mechanistic Insight ◽  
Insight Into

Density functional theory (DFT) calculations have been performed to provide mechanistic insight into the Rh/Cu co-catalyzed multicomponent annulation of indoles, diazo compounds, and α,β-unsaturated esters.

Mechanistic insight into the selective cyclization of arylnitrones to indolines via Rh(iii) catalyst: a theoretical study

RSC Advances ◽  
2016 ◽  
Vol 6 (28) ◽  
pp. 23265-23271 ◽  
Author(s):  
Tao Liu ◽  
Xiao-Wen Zheng ◽  
Ling-Li Han ◽  
Ya-Ping Li ◽  
Shu-Min Han ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Coupling Reaction ◽  
Dft Study ◽  
Reaction Conditions ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

A density functional theory (DFT) study was performed to understand detailed mechanisms for the Rh(iii)-catalyzed coupling reaction of phenylnitrone with diphenylacetylene in different reaction conditions.

Mechanistic insight into the selective catalytic reduction of NO by NH3 over α-Fe2O3 (001): a density functional theory study

2019 ◽  
Vol 9 (1) ◽  
pp. 116-124 ◽  
Author(s):  
Qilong Fang ◽  
Baozhong Zhu ◽  
Yunlan Sun ◽  
Zicheng Zhu ◽  
Minggao Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Selective Catalytic Reduction ◽  
Density Functional ◽  
Catalytic Reduction ◽  
Adsorption Properties ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Reduction Of No ◽  
Mechanistic Insight ◽  
Insight Into

The adsorption properties and the selective catalytic reduction mechanism of NO, NH3 and O2 molecules over the α-Fe2O3 (001) surface were studied by density functional theory.

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