Dr. Eduardo Chamorro

Posted on Posted in BLOG INVESTIGACION, Eduardo Chamorro
Antecedentes académicos

Doctor en Química.
Director General de investigación
Universidad Andrés Bello.
Dirección: Avenida República 275, 8370146 Santiago. Chile
Fono: (56 2) 661 82 29 Fax: (56 2) 661 82 69
Email: echamorro@unab.cl

Línea de investigación

chamorro-web

Nuestros intereses se enmarcan dentro del campo de la fisicoquímica teórica, la exploración de la reactividad y la naturaleza del enlace químico, en el contexto general que proporciona la teoría de funcionales de la densidad. Estas investigaciones sobre estructura electrónica de la materia se han desarrollado a través del apoyo continuo de Proyectos financiados por FONDECYT desde 1999 (e.g., Proyectos Regulares 2990030, 1030173, 1070378,110027, y 1140343), CONICYT (proyectos de Cooperación internacional), CONICYT-MIDEPLAN: Iniciativa Científica Milenio (Proyecto P02-004F, Proyecto NC120082) y la Dirección de Investigación de la Universidad Andrés Bello. Nuestro Laboratorio de Química Teórica participa activamente en el programa de Doctorado en Fisicoquímica Molecular adscrito a la Facultad. Artículos seleccionados

Proyectos
  • Chemical bonding and reactivity: A local thermodynamic viewpoint.P. K. Chattaraj, E. Chamorro, P. Fuentealba. Chem. Phys. Lett. 314, 114-121, 1999.
  • Some relationships within the nonlocal (pair-site) chemical reactivity formalism of density functional theory. E. Chamorro, R. Contreras, P. Fuentealba. J. Chem. Phys. 113, 10861-10866, 2000.
  • Higher order derivatives for nuclear indexes in the framework of density functional theory. J. Chem. Phys. E. Chamorro, R. Contreras, P. Fuentealba. 115, 6822-6826, 2001.
  • Local reactivity index defined through the density of States describes the basicity of alkaline exchanged zeolites.J. C. Santos, R. Contreras, E. Chamorro, P. Fuentealba J. Chem. Phys. 116, 4311-4316, 2002.
  • Variation of the Electrophilicity Index along the Reaction Path. E. Chamorro, P. K. Chattaraj, P. Fuentealba. J. Phys. Chem. A. 107, 7068, 2003
  • On the condensation of Fukui functions. The atoms in molecules scheme.F. A. Bulat, E. Chamorro, P. Fuentealba, A. Toro-Labbé. J. Phys. Chem. A. 108, 342, 2004.
  • Condensed-to-atoms electronic Fukui functions within the framework of spin-polarized density functional theory. E. Chamorro, P. Pérez. J. Chem. Phys. 123, 114107, 2005.
  • Philicity indices within the spin-polarized density-functional theory framework. E. Chamorro, P. Pérez, F. De Proft, P. Geerlings. Chem. Phys. 124, 044105, 2006.
  • Understanding and using the electron localization function (ELF).J. C. Santos, E. Chamorro, P. Fuentealba. Book Chapter 5, in Theoretical Aspects of Chemical Reactivity, Volume 19 (Theoretical and Computational Chemistry). A. Toro-Labbé (Editor). First Edition 2007. Elsevier Publishing Co. The Netherlands. ISBN-13: 978-0-444-52719-6, ISBN-10:0-444-52719-2, ISSN: 1380-7323.
  • Dual descriptors within the framework of spin-polarized density functional theory E. Chamorro, P. Pérez, M. Duque, F. De Proft, P. Geerlings J. Chem. Phys., 129, 064117, 2008.
  • A comparison between theoretical and experimental models of electrophilicity and nucleophilicity.E. Chamorro, M. Duque-Noreña, P. Pérez. J. Mol. Struct. (Theochem), 896, 73-79, 2009.
  • Spin-polarized reactivity indices from density functional theory: theory and applicationsRoyal Chemical Society (RSC) –Specialist Periodical Reports- Chemical Modelling Series. Cambridge. Reino Unido, Michael Springborg Editor. F. De Proft, E. Chamorro, P. Pérez, M. Duque, F. De Vleeschouwera, P. Geerlings, Book Chapter P. 63-111, 2009.
  • Understanding the Mechanism of Non-Polar Diels-Alder Reactions. A Comparative ELF Analysis of Concerted and Stepwise Diradical Mechanisms.L. R. Domingo, E. Chamorro, P. Pérez. Org & Bimol Chem, 8,5495-5504, 2010.
  • Theoretical Analysis of Substituted Diels – Alder reagents to determine the polar or non polar character of the reaction. P. Pérez, E. ChamorroLetters in Organic Chemistry, 8, 88-94, 2011.
  • Intrinsic electronic reorganization energy in the electron transfer from substituted N,N-dimethylanilines to phthalimide N-oxyl radical E. Chamorro, J. Bessolo, M Duque-Noreña, P. Pérez, Chemical Physics Letters, 534, 67-71, 2012.
  • Intrinsic relative scales of electrophilicity and nucleophilicity E. Chamorro, M. Duque-Noreña, R. Notario, P. Pérez, J. Phys. Chem. A., 117, 2636-2643, 2013.
  • Understanding the thermal 1s,5s hydrogen shift isomerization of ocimene. Chamorro, E.; Ruiz, P.; Quijano, J.; Luna, D.; Restrepo, L.; Zuluaga, S.; Duque-Norena, M. Journal of Molecular Modeling 2014,20, 2390 (1-8).
  • A Computational and Conceptual DFT Study on the Mechanism of Hydrogen Activation by Novel Frustrated Lewis Pairs. P. Pérez, D. Yepes, P. Jaque, E. Chamorro, L. R. Domingo, R. S. Rojas, A. Toro-Labbé. Physical Chemistry Chemical Physics. 2015, 17, 10715-10725
Título1–20 Citado por Año
Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study†

LR Domingo, E Chamorro, P Pérez
The Journal of organic chemistry 73 (12), 4615-4624
347 2008
Variation of the electrophilicity index along the reaction path

E Chamorro, PK Chattaraj, P Fuentealba
The Journal of Physical Chemistry A 107 (36), 7068-7072
163 2003
A condensed-to-atom nucleophilicity index. An application to the director effects on the electrophilic aromatic substitutions

P Pérez, LR Domingo, M Duque-Noreña, E Chamorro
Journal of Molecular Structure: THEOCHEM 895 (1), 86-91
115 2009
A further exploration of a nucleophilicity index based on the gas-phase ionization potentials

P Jaramillo, LR Domingo, E Chamorro, P Pérez
Journal of Molecular Structure: THEOCHEM 865 (1), 68-72
108 2008
Borazine: to be or not to be aromatic

R Islas, E Chamorro, J Robles, T Heine, JC Santos, G Merino
Structural Chemistry 18 (6), 833-839
86 2007
Condensation of frontier molecular orbital Fukui functions

FA Bulat, E Chamorro, P Fuentealba, A Toro-Labbe
The Journal of Physical Chemistry A 108 (2), 342-349
74 2004
Condensed-to-atoms electronic Fukui functions within the framework of spin-polarized density-functional theory

E Chamorro, P Pérez
The Journal of chemical physics 123 (11), 114107
70 2005
An understanding of the electrophilic/nucleophilic behavior of electro-deficient 2, 3-disubstituted 1, 3-butadienes in polar Diels-Alder reactions. A density functional theory study

LR Domingo, E Chamorro, P Perez
The Journal of Physical Chemistry A 112 (17), 4046-4053
68 2008
Universal mathematical identities in density functional theory: Results from three different spin-resolved representations

P Perez, E Chamorro, PW Ayers
The Journal of chemical physics 128 (20), 204108
57 2008
Understanding the mechanism of non-polar Diels–Alder reactions. A comparative ELF analysis of concerted and stepwise diradical mechanisms

LR Domingo, E Chamorro, P Pérez
Organic & biomolecular chemistry 8 (24), 5495-5504
54 2010
Comparison among four different ways to condense the Fukui function

W Tiznado, E Chamorro, R Contreras, P Fuentealba
The Journal of Physical Chemistry A 109 (14), 3220-3224
53 2005
Electron probability distribution in AIM and ELF basins

E Chamorro, P Fuentealba, A Savin
Journal of computational chemistry 24 (4), 496-504
48 2003
Understanding the high reactivity of the azomethine ylides in [3+ 2] cycloaddition reactions

L R Domingo, E Chamorro, P Pérez
Letters in Organic Chemistry 7 (6), 432-439
47 2010
Chemical bonding and reactivity: a local thermodynamic viewpoint

PK Chattaraj, E Chamorro, P Fuentealba
Chemical physics letters 314 (1), 114-121
46 1999
A comparison between theoretical and experimental models of electrophilicity and nucleophilicity

E Chamorro, M Duque-Noreña, P Pérez
Journal of Molecular Structure: THEOCHEM 896 (1), 73-79
42 2009
Nature of bonding in the thermal cyclization of (z)-1, 2, 4, 6-heptatetraene and its heterosubstituted analogues

EE Chamorro, R Notario
The Journal of Physical Chemistry A 108 (18), 4099-4104
42 2004
The nature of bonding in pericyclic and pseudopericyclic transition states: Thermal chelotropic decarbonylations

E Chamorro
The Journal of chemical physics 118 (19), 8687-8698
41 2003
Dual descriptors within the framework of spin-polarized density functional theory

E Chamorro, P Perez, M Duque, F De Proft, P Geerlings
The Journal of chemical physics 129 (6), 064117
37 2008
A combined experimental and theoretical study of the polar [3+ 2] cycloaddition of electrophilically activated carbonyl ylides with aldehydes and imines

G Bentabed-Ababsa, A Derdour, T Roisnel, JA Saez, P Pérez, …
The Journal of organic chemistry 74 (5), 2120-2133
35 2009
Philicity indices within the spin-polarized density-functional theory framework

E Chamorro, P Perez, F De Proft, P Geerlings
The Journal of chemical physics 124 (4), 044105
35 2006

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