Selected Publications
- F.J. Benítez, S. Gutiérrez-Oliva, B. Herrera, A. Toro-Labbé: Basis Electronic Activity of Molecular Systems. A Theory of Bond Reactivity. Journal of Physical Chemistry A, 128 (2024) 1902-1912. (DOI10.1021/acs.jpca.4c00359).
- Nery Villegas-Escobar, Mie Hojer Larsen, Soledad Gutiérrez-Oliva, A. Stephen K. Hashmi, Alejandro Toro-Labbé: Double Gold Activation of 1-Ethynyl-2-(Phenylethynyl)Benzene Toward 5-exo-dig and 6-endo-dig Cyclization Reactions. Chemistry A European Journal, 23 (2017) 13360-13368. (doi.org/10.1002/chem.201701595).
- Paul Geerlings, Paul Ayers, Alejandro Toro-Labbé, Pratim Chattaraj, Frank De Proft: The Woodward Hoffmann rules regained by Conceptual Density Functional Theory. Accounts of Chemical Research, 45 (2012) 683-695. (DOI10.1021/ar200192t).
- Eleonora Echegaray, Alejandro Toro-Labbé: The Reaction Electronic Flux: A New Concept to Get Insights into Reaction Mechanisms. Study of Model Symmetric Nucleophilic Substitutions. Journal of Physical Chemistry A, 112 (2008) 11801-11807. (doi.org/10.1021/jp805225e).
- Alejandro Toro-Labbé: Characterization of Chemical Reactions from the Profiles of Energy, Chemical Potential and Hardness. The Journal of Physical Chemistry A, 103 (1999) 4398-4403. (doi.org/10.1021/jp984187g).
FRIAS Project
A New Theory of Chemical Reactions.
The basic scientific idea of the FRIAS Project is to provide conceptual and computational tools aimed at controlling chemical reactions and make them the subject of chemical design. In this proposal, chemical reactions will be treated as a sequence of elementary steps which will be characterized through their structural and electronic activity, the latter corresponds to a collection of fundamental chemical events, bond strengthening/formation and bond weakening/breaking. Chemical events will be identified and Characterized through the reaction electronic flux. The theory will be validated by computational studies of different kind of Chemical reactions going from proton transfer reactions, hydrogen activation through catalytic reactions to complex carbocation rearrangements in organic systems. Important issues that will be addressed in this project are the characterization of the physical nature of activation energies and rate constants; the quantification of the energetic cost associated with the electronic activity; the ability of the REF to characterize the reaction mechanism; the control of the energetic flow taking place among the chemical fragments involved in the reaction and the building of energetic profiles based on experimental bond energy data.