Germyl Wright−West Anionic Migration. Ab Initio Theoretical Study of the Reaction Mechanism in the Case of a Free Anion

1996 ◽  
Vol 15 (4) ◽  
pp. 1307-1314 ◽  
Author(s):  
Paola Antoniotti ◽  
Glauco Tonachini
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Theoretical Study

A Theoretical Study of BF + OH and BO + HF Reactions

1995 ◽  
Vol 418 ◽  
Author(s):  
M. R. Soto
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Theoretical Study ◽  
Zero Point ◽  
Vibrational Frequencies ◽  
Multiconfigurational Methods ◽  
Optimized Geometries

AbstractThe reactions of BF + OH and BO + HF are critical reactions in the reaction mechanism of fluorine-enriched boron combustion.1 In this study, ab initio multiconfigurational methods have been used to calculate energies, optimized geometries, harmonic vibrational frequencies and zero-point energies for reactants, products and intermediates of these reactions. Results for the following reactive pathways will be discussed:

Theoretical study of the ketonization reaction mechanism of acetic acid over SiO2

2009 ◽  
Author(s):  
Mendel Fleisher ◽  
E. Lukevics ◽  
L. Leite ◽  
D. Jansone ◽  
K. Edolfa ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Reaction Mechanism ◽  
Theoretical Study

Ab Initio Calculation on the Reaction Mechanism of “Radical-Controlled” Oxidative Polymerization of Phenols

2004 ◽  
Vol 77 (4) ◽  
pp. 813-818 ◽  
Author(s):  
Masaaki Kubota ◽  
Akinobu Shiga ◽  
Hideyuki Higashimura ◽  
Kiyoshi Fujisawa ◽  
Yoshihiko Moro-oka ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Oxidative Polymerization
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