Prof. Dr. Alejandro Toro-Labbé
External Senior Fellow (Marie S. Curie FCFP)
January - July 2017
Alejandro Toro-Labbé, born in Porvenir (Chile). Full Professor at Pontificia Universidad Católica de Chile. Docteur d'Etat es Sciences Physiques at Université Pierre et Marie Curie, Paris, France (1984). Director of the Quantum Theoretical Chemistry Laboratory (QTC). Visiting Professor at Université Pierre et Marie Curie (France), Université Joseph Fourier (France) Université Claude Bernard (France), University of Georgia (USA), Universidad Autónoma Metropolitana (Mexico), Universidad de Girona (Spain), Universidad Autónoma de Madrid (Spain), Vrije Universiteit Brusels, (Belgium). Scientific advisor of 20 Ph.D. Theses in Chemistry. Fellow of the Chilean Academy of Sciences since 2004. Chilean Presidential Chair in Sciences (Cátedra Presidencial en Ciencias) 1998. Fellowship John Simon Guggenheim 2006. Honor Medal of Pontificia Universidad Católica de Chile. Associate Editor of Journal of Molecular Modeling (Springer). Member of the Editorial Board of Journal of Mathematical Chemistry (Springer); Interdisciplinary Reviews: Computational Molecular Science (Wiley); Journal of the Chilean Chemical Society. Main Researcher and deputy investigator of 30 research projects. Director of Nucleus Millennium Chemical Processes and Catalysis (CPC). Author of 212 scientific papers. Coauthor of two chemistry books for chilean high schools. Editor de Theoretical Aspects of Chemical Reactivity (Elsevier 2006). Research interest: quantum computational chemistry and density functional theory applied to chemical reactivity and dynamics of catalytic reactions.
- New dual descriptor for chemical reactivity. C. Morell, A. Grand, A. Toro-Labbé: JOURNAL OF PHYSICAL CHEMISTRY A, 2005, Volume: 109, Number: 1, Pages: 205-212.
- Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies. F.A. Bulat, A. Toro-Labbé, T. Brinck, J.S. Murray, P. Politzer: JOURNAL OF MOLECULAR MODELING, 2009, Volume: 16 Number: 11 Pages: 1679-1691.
- The Woodward-Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory. P. Geerlings, P.W. Ayers, A. Toro-Labbé, P.K. Chattaraj, F. De Proft: ACCOUNTS OF CHEMICAL RESEARCH, 2012, Volume: 45, Number: 5, Pages: 683-695.
- Can Starlike C6Li6 be Treated as a Potential H-2 Storage Material? S. Giri, F. Lund, A.S. Nuñez, A. Toro-Labbé: JOURNAL OF PHYSICAL CHEMISTRY C, 2013, Volume: 117, Number: 11, Pages: 5544-5551.
- Catalytic Mechanism of H-2 Activation by a Carbenoid Aluminum Complex. N. Villegas-Escobar, S. Gutiérrez-Oliva, A. Toro-Labbé: JOURNAL OF PHYSICAL CHEMISTRY C, 2015, Volume: 119, Number: 47, Pages: 26598-26604.
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.