Mechanistic Insight into Self-Propagation of Organo-Mediated Beckmann Rearrangement: A Combined Experimental and Computational Study

2013 ◽  
Vol 78 (9) ◽  
pp. 4297-4302 ◽  
Author(s):  
Na An ◽  
Bo-Xue Tian ◽  
Hong-Jun Pi ◽  
Leif A. Eriksson ◽  
Wei-Ping Deng
Keyword(s):  
Computational Study ◽  
Beckmann Rearrangement ◽  
Mechanistic Insight ◽  
Insight Into

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 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 Cu-Catalyzed C–S Cross-Coupling of Thioacetate with Aryl Halides: A Joint Experimental–Computational Study

2017 ◽  
Vol 82 (21) ◽  
pp. 11464-11473 ◽  
Author(s):  
Silvia M. Soria-Castro ◽  
Diego M. Andrada ◽  
Daniel A. Caminos ◽  
Juan E. Argüello ◽  
Marc Robert ◽  
...  
Keyword(s):  
Computational Study ◽  
Cross Coupling ◽  
Aryl Halides ◽  
Mechanistic Insight ◽  
Insight Into

A mechanistic insight into the effect of piperidine as an organocatalyst on the [3 + 2] cycloaddition reaction of benzalacetone with phenyl azide from a computational study

2016 ◽  
Vol 14 (30) ◽  
pp. 7324-7333 ◽  
Author(s):  
J. Tajabadi ◽  
M. Bakavoli ◽  
M. Gholizadeh ◽  
H. Eshghi
Keyword(s):  
Computational Study ◽  
Cycloaddition Reaction ◽  
Phenyl Azide ◽  
Mechanistic Insight ◽  
Insight Into

The mechanism of an uncatalyzed and piperidine organocatalyzed cycloaddition reaction of benzalacetone with phenyl azide was investigated by a computational study.

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