Reaction electronic flux and its role in DNA intramolecular proton transfers

2016 ◽  
Vol 22 (6) ◽  
Author(s):  
Rocío Durán ◽  
Esteban Vöhringer-Martinez ◽  
Alejandro Toro-Labbé ◽  
Bárbara Herrera
Keyword(s):  
Reaction Electronic Flux ◽  
Proton Transfers

Intramolecular Proton Transfer in the Isomerization of Hydroxyacetone: A Detailed Characterization Based on Reaction Force Analysis and the Bond Fragility Spectrum

2020 ◽  
Author(s):  
Wallace Derricotte ◽  
Huiet Joseph
Keyword(s):  
Chemical Potential ◽  
Reaction Force ◽  
Intramolecular Proton Transfer ◽  
Intermediate Energy ◽  
Force Analysis ◽  
Activation Energy Barrier ◽  
Detailed Characterization ◽  
Proton Transfers ◽  
Reaction Force Constant

The mechanism of isomerization of hydroxyacetone to 2-hydroxypropanal is studied within the framework of reaction force analysis at the M06-2X/6-311++G(d,p) level of theory. Three unique pathways are considered: (i) a step-wise mechanism that proceeds through formation of the Z-isomer of their shared enediol intermediate, (ii) a step-wise mechanism that forms the E-isomer of the enediol, and (iii) a concerted pathway that bypasses the enediol intermediate. Energy calculations show that the concerted pathway has the lowest activation energy barrier at 45.7 kcal mol<sup>-1</sup>. The reaction force, chemical potential, and reaction electronic flux are calculated for each reaction to characterize electronic changes throughout the mechanism. The reaction force constant is calculated in order to investigate the synchronous/asynchronous nature of the concerted intramolecular proton transfers involved. Additional characterization of synchronicity is provided by calculating the bond fragility spectrum for each mechanism.

The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis

2010 ◽  
Vol 17 (7) ◽  
pp. 1625-1633 ◽  
Author(s):  
Maria Luisa Cerόn ◽  
Barbara Herrera ◽  
Paulo Araya ◽  
Francisco Gracia ◽  
Alejandro Toro-Labbé
Keyword(s):  
Theoretical Study ◽  
Reaction Force ◽  
Methanol Decomposition ◽  
Flux Analysis ◽  
Reaction Electronic Flux

scholarly journals Stepwise Hydrogen Atom and Proton Transfers in Dioxygen Reduction by Aryl-Alcohol Oxidase

Biochemistry ◽  
2018 ◽  
Vol 57 (11) ◽  
pp. 1790-1797 ◽  
Author(s):  
Juan Carro ◽  
Patricia Ferreira ◽  
Angel T. Martínez ◽  
Giovanni Gadda
Keyword(s):  
Hydrogen Atom ◽  
Alcohol Oxidase ◽  
Dioxygen Reduction ◽  
Proton Transfers

Reactive mode composition factor analysis of transition states: the case of coupled electron–proton transfers

2019 ◽  
Vol 21 (45) ◽  
pp. 24912-24918 ◽  
Author(s):  
Mauricio Maldonado-Domínguez ◽  
Daniel Bím ◽  
Radek Fučík ◽  
Roman Čurík ◽  
Martin Srnec
Keyword(s):  
Factor Analysis ◽  
Kinetic Energy ◽  
Isotope Effects ◽  
Transition States ◽  
Kinetic Isotope Effects ◽  
Composition Factor ◽  
Kinetic Isotope ◽  
Proton Transfers ◽  
Relative Kinetic ◽  
Reactive Mode

The kinetic energy distribution in the reactive mode in transition states correlates the asynchronicity of CPET with relative kinetic isotope effects.

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