Mechanistic Insight into the C2 Hydrocarbons Formation from Syngas on fcc-Co(111) Surface: A DFT Study

2016 ◽  
Vol 120 (17) ◽  
pp. 9132-9147 ◽  
Author(s):  
Congbiao Chen ◽  
Qiang Wang ◽  
Guiru Wang ◽  
Bo Hou ◽  
Litao Jia ◽  
...  
Keyword(s):  
Dft Study ◽  
Mechanistic Insight ◽  
C2 Hydrocarbons ◽  
Insight Into

Mechanistic insight into the acid-catalyzed isomerization of biomass-derived polysubstituted pyrrolidines: an experimental and DFT study

2017 ◽  
Vol 15 (2) ◽  
pp. 426-434 ◽  
Author(s):  
Gabriela G. Gerosa ◽  
Nicolás Grimblat ◽  
Rolando A. Spanevello ◽  
Alejandra G. Suárez ◽  
Ariel M. Sarotti
Keyword(s):  
Dft Study ◽  
Computational Studies ◽  
Mechanistic Insight ◽  
Acid Catalyzed ◽  
Insight Into

The mechanism of the acid-catalyzed isomerization of polysubstituted pyrrolidines was unravelled by a combination of experimental, spectroscopic and computational studies.

Mechanistic insight into the rhodium-catalyzed, P-directed selective C7 arylation of indoles: a DFT study

2020 ◽  
Vol 495 ◽  
pp. 111147
Author(s):  
Xueli Mu ◽  
Xuhan Ge ◽  
Xinyu Zhong ◽  
Lingli Han ◽  
Tao Liu
Keyword(s):  
Dft Study ◽  
Mechanistic Insight ◽  
Insight Into

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.

Mechanistic Insight into the Rhodium-Catalyzed O–H Insertion Reaction: A DFT Study

2014 ◽  
Vol 33 (10) ◽  
pp. 2448-2456 ◽  
Author(s):  
Zhi-Zhong Xie ◽  
Wen-Juan Liao ◽  
Jun Cao ◽  
Li-Ping Guo ◽  
Francis Verpoort ◽  
...  
Keyword(s):  
Dft Study ◽  
Insertion Reaction ◽  
Mechanistic Insight ◽  
Insight Into

Mechanistic insight into the degradation of ibuprofen in UV/H2O2 process via a combined experimental and DFT study

Chemosphere ◽  
2020 ◽  
pp. 128883
Author(s):  
Pin Wang ◽  
Lingjun Bu ◽  
Yangtao Wu ◽  
Wangchi Ma ◽  
Shumin Zhu ◽  
...  
Keyword(s):  
Dft Study ◽  
Mechanistic Insight ◽  
Insight Into

Mechanistic Insight into Protonolysis and Cis−Trans Isomerization of Benzylplatinum(II) Complexes Assisted by Weak Ligand-to-Metal Interactions. A Combined Kinetic and DFT Study

2011 ◽  
Vol 50 (6) ◽  
pp. 2224-2239 ◽  
Author(s):  
Emanuela Guido ◽  
Giuseppina D’Amico ◽  
Nino Russo ◽  
Emilia Sicilia ◽  
Silvia Rizzato ◽  
...  
Keyword(s):  
Dft Study ◽  
Metal Interactions ◽  
Mechanistic Insight ◽  
Trans Isomerization ◽  
Insight Into

Mechanistic insight into the highly regioselective Ni(0)-catalyzed [2 + 2] self-cycloaddition of electron-deficient allenoates

2019 ◽  
Vol 9 (5) ◽  
pp. 1273-1278 ◽  
Author(s):  
Dandan Jiang ◽  
Qianqian Li ◽  
Mingxing Fu ◽  
Xuefei Zhao ◽  
Qingyong Meng ◽  
...  
Keyword(s):  
Dft Study ◽  
Bidentate Ligands ◽  
Lower Efficiency ◽  
Mechanistic Insight ◽  
The One ◽  
Insight Into

A DFT study reveals that the Ni(0)-catalyzed [2 + 2] self-cycloaddition of electron-deficient allenoates proceeds via the one-ligand-involved mechanism. In addition, the origin of the high regioselectivity of the product, as well as the lower efficiency of the bidentate ligands, is discussed.

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