{"id":6763,"date":"2025-03-18T11:24:55","date_gmt":"2025-03-18T10:24:55","guid":{"rendered":"https:\/\/uni-freiburg.de\/frias\/?p=6763"},"modified":"2025-03-18T12:04:58","modified_gmt":"2025-03-18T11:04:58","slug":"prof-dr-alejandro-toro-labbe","status":"publish","type":"post","link":"https:\/\/uni-freiburg.de\/frias\/prof-dr-alejandro-toro-labbe\/","title":{"rendered":"Prof. Dr. Alejandro Toro-Labb\u00e9"},"content":{"rendered":"\n
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Pontifical Catholic University of Chile
Chemistry\/Theoretical and Computational Chemistry<\/p>\n\n\n\n

External Senior Fellow (EURIAS Programme \/ Marie S. Curie FCFP)
December 2016 – July 2017<\/p>\n\n\n\n

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E-Mail: atola@<\/a>u<\/a>c.cl\u00a0<\/a><\/p>\n<\/div><\/div>\n<\/div>\n\n\n\n

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Last Update: 31.08.2017<\/p>\n\n\t<\/div>\n<\/div>\n<\/div>\n\n\n\n

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Curriculum Vitae<\/h2>\n\n\n\n

Alejandro Toro-Labb\u00e9, born in Porvenir (Chile). Full Professor at Pontificia Universidad Cat\u00f3lica de Chile. Docteur d’Etat es Sciences Physiques at Universit\u00e9 Pierre et Marie Curie, Paris, France (1984). Director of the Quantum Theoretical Chemistry Laboratory (QTC). Visiting Professor at Universit\u00e9 Pierre et Marie Curie (France), Universit\u00e9 Joseph Fourier (France) Universit\u00e9 Claude Bernard (France), University of Georgia (USA), Universidad Aut\u00f3noma Metropolitana (Mexico), Universidad de Girona (Spain), Universidad Aut\u00f3noma 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 (C\u00e1tedra Presidencial en Ciencias) 1998. Fellowship John Simon Guggenheim 2006. Honor Medal of Pontificia Universidad Cat\u00f3lica 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. <\/p>\n\n\n\n

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\n\t\t\t\tSelected Publications\t\t\t<\/h3>\n\t\t<\/div>\n\t\t\n\t\t\t\n\tchevron-right<\/title>\n\t\n<\/svg>\n\t\t<\/span>\n\t<\/div>\n\t\n\t\t\t\t\n\t\t\t
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  • F.J. Ben\u00edtez, S. Guti\u00e9rrez-Oliva, B. Herrera, A. Toro-Labb\u00e9<\/strong>: Basis Electronic Activity of Molecular Systems. A Theory of Bond Reactivity<\/em>. Journal of Physical Chemistry A, 128 <\/strong>(2024) 1902-1912. (DOI10.1021\/acs.jpca.4c00359).\u00a0<\/li>\n\n\n\n
  • Nery Villegas-Escobar, Mie Hojer Larsen, Soledad Guti\u00e9rrez-Oliva, A. Stephen K. Hashmi, Alejandro Toro-Labb\u00e9<\/strong>: Double Gold Activation of 1-Ethynyl-2-(Phenylethynyl)Benzene Toward 5-exo-dig and 6-endo-dig Cyclization Reactions<\/em>. Chemistry A European Journal, 23 <\/strong>(2017) 13360-13368.\u00a0(doi.org\/10.1002\/chem.201701595).\u00a0<\/li>\n\n\n\n
  • Paul Geerlings, Paul Ayers, Alejandro Toro-Labb\u00e9<\/strong>, Pratim Chattaraj, Frank De Proft: The Woodward Hoffmann rules regained by Conceptual Density Functional Theory<\/em>. Accounts of Chemical Research, 45 <\/strong>(2012) 683-695. (DOI10.1021\/ar200192t).\u00a0<\/li>\n\n\n\n
  • Eleonora Echegaray, Alejandro Toro-Labb\u00e9<\/strong>: The Reaction Electronic Flux: A New Concept to Get Insights into Reaction Mechanisms. Study of Model Symmetric Nucleophilic Substitutions<\/em>. Journal of Physical Chemistry\u00a0A, 112 <\/strong>(2008) 11801-11807.\u00a0(doi.org\/10.1021\/jp805225e).\u00a0<\/li>\n\n\n\n
  • Alejandro Toro-Labb\u00e9<\/strong>: Characterization of Chemical Reactions from the Profiles of Energy, Chemical Potential and Hardness. <\/em>The Journal of Physical Chemistry A, 103 <\/strong>(1999) 4398-4403.\u00a0(doi.org\/10.1021\/jp984187g).\u00a0<\/li>\n<\/ul>\n\n\t\t\t<\/div>\n\t\t<\/div>\n\t<\/div>\n<\/section>\n\n\n\n\n\t
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    \n\t\t\t\tFRIAS Project\t\t\t<\/h3>\n\t\t<\/div>\n\t\t\n\t\t\t\n\tchevron-right<\/title>\n\t\n<\/svg>\n\t\t<\/span>\n\t<\/div>\n\t\n\t\t\t\t\n\t\t\t
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    A New Theory of Chemical Reactions.<\/strong><\/h3>\n\n\n\n

    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.<\/p>\n\n\t\t\t<\/div>\n\t\t<\/div>\n\t<\/div>\n<\/section>\n\n\t<\/div>\n<\/article>\n<\/div>\n<\/div>\n\n\n\n

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