scholarly journals Mechanistic Insight into Palladium-Catalyzed Cycloisomerization: A Combined Experimental and Theoretical Study

2017 ◽  
Vol 139 (29) ◽  
pp. 10104-10114 ◽  
Author(s):  
Aroonroj Mekareeya ◽  
P. Ross Walker ◽  
Almudena Couce-Rios ◽  
Craig D. Campbell ◽  
Alan Steven ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Mechanistic Insight ◽  
Palladium Catalyzed ◽  
Insight Into

Mechanistic Insight into Palladium-Catalyzed Carbocyclization-Functionalization of Bisallene: A Computational Study

ChemCatChem ◽  
2019 ◽  
Vol 11 (4) ◽  
pp. 1228-1237 ◽  
Author(s):  
Jing Zhang ◽  
Chunhui Shan ◽  
Kang Lv ◽  
Lei Zhu ◽  
Yuanyuan Li ◽  
...  
Keyword(s):  
Computational Study ◽  
Mechanistic Insight ◽  
Palladium Catalyzed ◽  
Insight Into

Mechanistic insight into the ruthenium-catalyzed cycloaddition of enynes with alkynes: A theoretical study

2018 ◽  
Vol 875 ◽  
pp. 46-51 ◽  
Author(s):  
Ruiqiu Liu ◽  
Yunfei Tie ◽  
Xiaoyan Zhao ◽  
Jinjiao Zhu ◽  
Jie Zou ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Mechanistic Insight ◽  
Insight Into

Mechanistic insight into the C7-selective C–H functionalization of N-acyl indole catalyzed by a rhodium complex: a theoretical study

2018 ◽  
Vol 5 (5) ◽  
pp. 725-733 ◽  
Author(s):  
Lingli Han ◽  
Xiaoying Ma ◽  
Yuxia Liu ◽  
Zhangyu Yu ◽  
Tao Liu
Keyword(s):  
Theoretical Study ◽  
Rhodium Complex ◽  
Mechanistic Insight ◽  
Insight Into

The role of the additive AgNTf2 and the origins of the reaction are clarified through our calculations.

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 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 low-valent titanium-porphyrin: a DFT study

2016 ◽  
Vol 6 (11) ◽  
pp. 3878-3885 ◽  
Author(s):  
Phornphimon Maitarad ◽  
Jittima Meeprasert ◽  
Liyi Shi ◽  
Jumras Limtrakul ◽  
Dengsong Zhang ◽  
...  
Keyword(s):  
Selective Catalytic Reduction ◽  
Theoretical Study ◽  
Catalytic Reduction ◽  
Dft Study ◽  
Reduction Of No ◽  
Mechanistic Insight ◽  
Scr Of No ◽  
Low Valent ◽  
Insight Into

The theoretical study shows that Ti-porphyrin has potential as an alternative catalyst for NH3-SCR of NO.

Sign in / Sign up

Export Citation Format

Share Document