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The reaction electronic flux in chemical reactions

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Abstract

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.

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Authors and Affiliations

  1. Laboratorio de Química Teórica Computacional (QTC) Facultad de Química, Pontificia Universidad Católica de Chile, Casilla 306, Correo 22, Santiago, Chile

    María Luisa Cerón, Eleonora Echegaray, Soledad Gutiérrez-Oliva, Bárbara Herrera & Alejandro Toro-Labbé

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  1. María Luisa Cerón
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  2. Eleonora Echegaray
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  3. Soledad Gutiérrez-Oliva
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  4. Bárbara Herrera
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  5. Alejandro Toro-Labbé
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Correspondence to Alejandro Toro-Labbé.

Additional information

TORO-LABBÉ Alejandro, is Full Professor at PUC where he is the Director of the Quantum Theoretical Chemistry laboratory (QTC). In 1984 he received the Doctorat d’Etatés Sciences (Ph.D.) from the Universit Pierre et Marie Curie, in Paris, France. After completing postdoctoral work at the Pennsylvania State University (USA), he returned to Chile to take up a faculty position at the University of Chile before being appointed as Full Professor at PUC. He is a fellow of the John Simon Guggenheim Foundation and member of the Chilean Academy of Sciences. His research interests have centered on the elucidation of reaction mechanisms from the perspective of conceptual DFT.

CERÓN Maria Luisa, obtained her Ph.D. in Engineering in Materials Science from the University of Chile in 2011. She is currently working on the search of new materials for hydrogen storage using theoretical tools.

ECHEGARAY Eleonora, conducted her undergraduate studies at the Pontificia Universidad Católica de Chile, were she joined Dr. Alejandro Toro-Labbé group for graduate studies. Currently she is working on her Ph.D thesis, in the frame of the Reaction Electronic Flux project.

HERRERA Bárbara, received her Ph.D. from the Pontificia Universidad Católica de Chile (PUC) in 2004. She is currently Assistant Professor at PUC where she is member the Quantum Theoretical Chemistry (QTC) laboratory. She is author of many research publications on applications of conceptual DFT in proton transfer reactions and material sciences.

GUTIÉRREZ-OLIVA Soledad, received her Ph.D. from the Universidad de Chile in 2004. She is currently Assistant Professor at the Pontificia Universidad Católica de Chile where she is a member of the Quantum Theoretical Chemistry (QTC) laboratory. Professor Gutiérrez-Oliva has authored many research publications on conceptual DFT and reaction mechanisms. Currently, Professor Gutiérrez-Oliva is conducting research aimed at elucidating formation of glycine in the interstellar medium.

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Cerón, M.L., Echegaray, E., Gutiérrez-Oliva, S. et al. The reaction electronic flux in chemical reactions. Sci. China Chem. 54, 1982–1988 (2011). https://doi.org/10.1007/s11426-011-4447-z

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  • DOI: https://doi.org/10.1007/s11426-011-4447-z

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