Isomerisation reactions of alkoxy radicals: theoretical study and structure–activity relationships

2003 ◽  
Vol 5 (21) ◽  
pp. 4828-4833 ◽  
Author(s):  
Raphaël Méreau ◽  
Marie-Thérèse Rayez ◽  
Françoise Caralp ◽  
Jean-Claude Rayez
Keyword(s):  
Theoretical Study ◽  
Alkoxy Radicals ◽  
Structure Activity Relationships ◽  
Structure Activity

Structure-activity relationships in the production of olefins from alcohols and ethers: a first-principles theoretical study

2015 ◽  
Vol 5 (9) ◽  
pp. 4547-4555 ◽  
Author(s):  
Pavlo Kostetskyy ◽  
Giannis Mpourmpakis
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Lewis Acid ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Structure Activity Relationships ◽  
Structure Activity

Olefin formation pathways on Lewis acid (LA) sites of Al2O3, Ga2O3 and In2O3 and gallium- and indium-doped alumina were investigated using Density Functional Theory (DFT) calculations.

Theoretical study of alkoxyl radical decomposition reactions: structure–activity relationships

2000 ◽  
Vol 2 (17) ◽  
pp. 3765-3772 ◽  
Author(s):  
Raphaël Me´reau ◽  
Marie-The´rèse Rayez ◽  
Françoise Caralp ◽  
Jean-Claude Rayez
Keyword(s):  
Theoretical Study ◽  
Alkoxyl Radical ◽  
Structure Activity Relationships ◽  
Decomposition Reactions ◽  
Structure Activity ◽  
Radical Decomposition
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