Computational Analysis of the Selective Formation of the C4α—C8′ Bond in the Intermolecular Coupling of Catechin Derivatives

2020 ◽  
Vol 85 (7) ◽  
pp. 5010-5018
Author(s):  
Keisuke Fukaya ◽  
Akiko Saito ◽  
Noriyuki Nakajima ◽  
Daisuke Urabe
Keyword(s):  
Computational Analysis ◽  
Selective Formation ◽  
Intermolecular Coupling

scholarly journals Electrogenerated BF3 From Tetrafluoroborate-Based Ionic Liquids: Theoretical And Experimental Studies Towards Selective Styrene Oxide Isomerization

2021 ◽  
Author(s):  
Marta Feroci ◽  
Martina Bortolami ◽  
Rita Petrucci ◽  
Giuseppe Zollo ◽  
Fabrizio Vetica ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Computational Analysis ◽  
Styrene Oxide ◽  
Experimental Studies ◽  
Model Reaction ◽  
Imidazolium Ionic Liquid ◽  
Experimental Conditions ◽  
Imidazolium Ring ◽  
The One ◽  
Selective Formation

Abstract The anodic oxidation of tetrafluoroborate anion yields the Lewis acid BF3. If this reaction is carried out in an imidazolium ionic liquid, a quite stable system containing BF3 is obtained, whose reactivity is similar to the one of BF3·Et2O, but less harmful. The two reagents’ stabilities were compared by computational analysis, strongly suggesting a higher stability for BF3/BMIm-BF4 system. The effect of substituents on the imidazolium ring and of the electrochemical configuration on BF3 reactivity were studied in a model reaction, styrene oxide isomerization. The experimental conditions were defined for the selective formation of phenylacetaldehyde or of 2-benzyl-4-phenyl-1,3-dioxolane. Moreover, the formation of N-heterocyclic carbene-BF3 adduct was confirmed when carrying out the electrolysis in an undivided cell. Electrogenerated BF3/BMIm-BF4 system demonstrated to be a valid alternative to commercial BF3·Et2O.

Measurement and Three-Dimensional Computational Analysis for Flow Electrification in Complex-Shaped Ducts

2016 ◽  
Vol 136 (3) ◽  
pp. 318-324
Author(s):  
Naoya Miyamoto ◽  
Makoto Koizumi ◽  
Hiroshi Miyao ◽  
Takayuki Kobayashi ◽  
Kojiro Aoki
Keyword(s):  
Computational Analysis ◽  
Three Dimensional ◽  
Flow Electrification

Computational analysis of hypersonic turbulent flows over a projectile with aerospike

AIAA Journal ◽  
1998 ◽  
Vol 36 ◽  
pp. 163-172
Author(s):  
Venkata S. Krishnamurty ◽  
Wei Shyy
Keyword(s):  
Turbulent Flows ◽  
Computational Analysis
Sign in / Sign up

Export Citation Format

Share Document