A DFT study on proton transfers in hydrolysis reactions of phosphate dianion and sulfate monoanion

2014 ◽  
Vol 35 (30) ◽  
pp. 2195-2204 ◽  
Author(s):  
Shinichi Yamabe ◽  
Guixiang Zeng ◽  
Wei Guan ◽  
Shigeyoshi Sakaki
Keyword(s):  
Dft Study ◽  
Proton Transfers ◽  
Hydrolysis Reactions

A DFT study on the reaction mechanism of dimerization of methyl methacrylate catalyzed by N-heterocyclic carbene

2014 ◽  
Vol 16 (37) ◽  
pp. 20001-20008 ◽  
Author(s):  
Yunxia Li ◽  
Yanyan Zhu ◽  
Wenjing Zhang ◽  
Donghui Wei ◽  
Yingying Ran ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Methyl Methacrylate ◽  
Energy Barrier ◽  
Dft Study ◽  
The Novel ◽  
Proton Transfers

The novel proton transfers assisted by methyl methacrylate lower the energy barrier of the dimerization.

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

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.

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