Study of ring influence and electronic response to proton transfer reactions. Reaction electronic flux analysis.

Journal of Molecular Modeling
Bárbara Herrera

Abstract

In this article, a theoretical study of 1-5 proton transfers is presented. Two model systems which represent 1-5 proton transfer, 3-hidroxy-2-propenimine and salicyldenaniline have been studied as shown in Fig. 1. For this purpose, a DFT/B3LYP/6-311+G**, reaction force and reaction electronic flux analysis is made. The obtained results indicate that both proton transfers exhibit energetic and electronic differences emphasizing the role of the neighbor ring and the impact of conjugation on electronic properties.

References

May 15, 2003·Chemical Reviews·P GeerlingsW Langenaeker
Aug 31, 2004·The Journal of Chemical Physics·Alejandro Toro-LabbéPeter Politzer
Apr 20, 2005·The Journal of Chemical Physics·Rubén D Parra, Igor Dukarevich
Jul 13, 2006·The Journal of Physical Chemistry. a·Soledad Gutiérrez-OlivaHenry Chermette
Oct 24, 2008·The Journal of Physical Chemistry. a·Eleonora Echegaray, Alejandro Toro-Labbé

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