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 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...

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

scholarly journals Computational study on palladium-catalyzed alkenylation of remote δ-C(sp3)–H bonds with alkynes: a new understanding of mechanistic insight and origins of site-selectivity

RSC Advances ◽  
2018 ◽  
Vol 8 (53) ◽  
pp. 30186-30190 ◽  
Author(s):  
Hui-Min Yan ◽  
Ye Tian ◽  
Niu Li ◽  
Rong Chang ◽  
Zhu-Xia Zhang ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Computational Study ◽  
Mechanistic Insight ◽  
Site Selectivity ◽  
Palladium Catalyzed

Palladium-catalyzed alkenylation of δ-C(sp3)–H bonds with alkynes was conducted by DFT calculations, showing that the dimeric Pd2(OAc)4 mechanism reproduces experimental observations well.

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
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