The reaction electronic flux: A new descriptor of the electronic activity taking place during a chemical reaction. Application to the characterization of the mechanism of the Schiff’s base formation in the Maillard reaction

Flores-Morales, Patricio; Gutiérrez‐Oliva, Soledad; Silva, Eduardo; Toro–Labbé, Alejandro

doi:10.1016/j.theochem.2009.11.013

Cited by 52 publications

(41 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…By evaluating μ along the reaction coordinate it is possible to determine the profile μ(ξ) that shows the evolution of the chemical potential during the chemical reaction. The reaction electronic flux (REF) associated to a chemical reaction is defined as [14][15][16][17][18]:…”

Section: The Reaction Electronic Flux (Ref)mentioning

confidence: 99%

“…In analogy with classic thermodynamics, J(ξ) can be used to describe the spontaneity of the electronic activity during the reaction [17]. Positive values of J(ξ) accounts for spontaneous changes in the electronic density which are related with bond strengthening or forming processes whereas negatives values of J(ξ) are indicating non-spontaneous electronic reordering that should be associated with bond weakening or breaking processes [17].…”

Section: The Reaction Electronic Flux (Ref)mentioning

confidence: 99%

“…The reaction electronic flux also gives phenomenological insights on the electronic activity taking place during a chemical reaction by rationalizing the electronic activity in terms of polarization and electronic transfer contributions J p and J t [14][15][16][17][18]30]:…”

Section: The Reaction Electronic Flux (Ref)mentioning

confidence: 99%

See 2 more Smart Citations

The reaction electronic flux in chemical reactions

et al. 2011

Self Cite

View full text Add to dashboard Cite

The mechanism of a chemical reaction can be characterized in terms of chemical events that take place during the reaction. These events are bond weakening/breaking and/or bond strengthening/forming. The reaction electronic flux (REF), a concept that identifies and rationalizes the electronic activity taking place along the reaction coordinate, has emerged recently as a powerful tool for characterizing the mechanism of chemical reactions. A quantitative theory introducing new descriptors for characterizing reaction mechanisms is presented in detail and three illustrative examples are revisited. In nucleophilic substitution reactions the REF indicates that bond breaking or forming events may be leading the electronic activity whereas in the methanol decomposition reaction by copper oxide, the REF allows to discover that consecutive electronic reductions of copper together with bond breaking processes control the course of the reaction. reaction mechanisms, chemical potential, conceptual DFT, reaction electronic flux (REF)

show abstract

Section: The Reaction Electronic Flux (Ref)mentioning

confidence: 99%

Section: The Reaction Electronic Flux (Ref)mentioning

confidence: 99%

See 1 more Smart Citation

The reaction electronic flux in chemical reactions

et al. 2011

Self Cite

View full text Add to dashboard Cite

show abstract

“…The J() profile has proved to be useful in the localisation of electronic activity that is actually taking place along the reaction coordinate [21,22]. In analogy with thermodynamics concepts, the changes of the chemical potential along the reaction coordinate can be interpreted describing the spontaneity of the process, so that positive values of REF will entail spontaneous changes in the electronic density while negative values of REF are related with non-spontaneous electronic reordering [21,23].…”

Section: Chemical Potential and Reaction Electronic Fluxmentioning

confidence: 99%

The catalytic effect of water on the keto-enol tautomerisation reaction of thioformic acid

Duarte

Toro–Labbé

2010

Molecular Physics

Self Cite

View full text Add to dashboard Cite

A detailed theoretical study of the proton transfer in the HC(O)SH Ð HC(S)OH reaction in the gas phase and catalysed by water is presented. The mechanism is analysed within the framework provided by the reaction force; structural parameters and electronic properties are analysed along the reaction path. A complete description of the electronic activity that takes place along the reaction coordinate emerges when analysing the reaction electronic flux, thus allowing one to make a clear distinction between the two reaction mechanisms. Results show that the barrier height of the water-catalysed proton transfer reaction is about a third of that for the intramolecular reaction, thus emphasising the importance of the catalytic effect of H 2 O.

show abstract

“…Once the chemical potential is known it is possible to evaluate the reaction electronic flux, J(n), (REF) as [30,31]:…”

Section: Energy and Reaction Forcementioning

confidence: 99%

New insights into the gas-phase unimolecular fragmentations of [Cysteine–Ca]2+ complexes

Hurtado

Mó

Yáñez

et al. 2014

Computational and Theoretical Chemistry

View full text Add to dashboard Cite

The reaction electronic flux: A new descriptor of the electronic activity taking place during a chemical reaction. Application to the characterization of the mechanism of the Schiff’s base formation in the Maillard reaction

Cited by 52 publications

References 38 publications

The reaction electronic flux in chemical reactions

The reaction electronic flux in chemical reactions

The catalytic effect of water on the keto-enol tautomerisation reaction of thioformic acid

New insights into the gas-phase unimolecular fragmentations of [Cysteine–Ca]2+ complexes

Contact Info

Product

Resources

About