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.

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
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