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

作者：Flores Morales Patricio; Gutierrez Oliva Soledad; Silva Eduardo; Toro Labbe Alejandro^*

来源：Journal of Molecular Structure (Theochem), 2010, 943(1-3): 121-126.

DOI：10.1016/j.theochem.2009.11.013

• Reaction electronic flux
• Reaction force
• Reaction mechanism
• Maillard reaction

Within the framework defined by the reaction force analysis, the reaction electronic flux, a new descriptor proposed to characterize the electronic activity that takes place during a chemical reaction, is used to elucidate the mechanism of the Schiff's base formation in the Maillard reaction. The electronic activity is identified as being due to electronic polarization and transfer effects that show up at specific regions along the reaction coordinate. It is found that the Schiff base formation step of the Maillard reaction proceeds through consecutive electron polarization and transfer processes, the energy involved at each step of the reaction is quantified through the reaction works obtained from the reaction force profile.

• 出版日期2010-3-15