Insights into complicated Au(I)-catalyzed polycycloisomerization driven by strain release: A DFT study

2022 ◽  
Vol 518 ◽  
pp. 112082
Author(s):  
Wenxuan Xin ◽  
Siwei Bi ◽  
Wanying Zhang ◽  
Jingjing Hu ◽  
YuanYe Jiang ◽  
...  
Keyword(s):  
Dft Study ◽  
Strain Release

Mechanism, Reactivity, and Selectivity in Palladium-Catalyzed Organosilicon-Based Cross Coupling Reaction

2021 ◽  
Author(s):  
Qian Wang ◽  
Hui-Mei Jiang ◽  
Shuping Zhuo ◽  
Li-Ping Xu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Coupling Reaction ◽  
Cross Coupling ◽  
Dft Study ◽  
Functional Theory ◽  
Cross Coupling Reaction ◽  
Palladium Catalyzed ◽  
Strain Release

A comprehensive density functional theory (DFT) study has been performed to elucidate the mechanistic details of the Pd-catalyzed strain-release organosilicon based cross coupling reaction of four- and five-membered silacycles. The...

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study

Uncertainty of strain release coefficients for the blind-hole procedure evaluated by Monte Carlo simulation

2017 ◽  
Vol 59 (7-8) ◽  
pp. 630-634 ◽  
Author(s):  
Bin Qiang ◽  
Yadong Li ◽  
Ying Gu ◽  
Dossa Didier Boko-haya
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Blind Hole ◽  
Strain Release
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