María Soledad Gutiérrez
(56-2) 2354 1435
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Profesor Asociado
Doctor en Química.
Universidad de Chile
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Áreas o líneas de investigación:
Química teórica computacional
Investigación actual:
In the last years we have been interested in characterizing mechanisms, thermodynamic and kinetics aspects of chemical reactions through the adequate methodological elements that are provided by the Reaction Force analysis that partition the reaction coordinate in regions where different reaction mechanism may take place.
Proyectos
2014-2018
The mechanism of hydrogenation reactions of amino acids precursors in the interstellar medium.
Proyecto FONDECYT, 2014.
Investigador Responsable
2013-2017
Toward a theory of chemical reactions and reaction dynamics.
Proyecto FONDECYT, 2012.
Co-Investigador.
2010-2014
Can be Glycine be formed in the interstellar medium
Proyecto FONDECYT, 2010.
Investigador Responsable.
2009-2013
Using the reaction eletronic flux descriptor to characterize the mechanism of chemical reactions. Proyecto FONDECYT, 2009.
Co-Investigador.
2007-2010
Centro para la de investigación interdisciplinaria avanzada en ciencia de los materiales.
Proyecto FONDAP, 2007.
Asociado.
2007-2009
Theroretical study of the mechanism of hydrogen transfer in antioxidant reactions.
Proyecto FONDECYT, 2007.
Investigador Responsable.
Publicaciones
P. Politzer, A. Toro-Labbé, S. Gutierrez-Oliva, J..S Murray.
Perspectives on Reaction Force. In: John R Sabin and Erkki J. Brändas,editors.
Contribution to Advances in Quantum Chemistry. Elsevier; p. 189-208 (2012).
D. Cortes-Arriagada, S. Gutierrez-Oliva, B. Herrera, K. Soto, A. Toro-Labbé.
The mechanism of chemisorption of hydrogen atom on graphene: Insights from the reaction force and reaction electronic flux.
Journal Of Chemical Physics. (141):134701-134701 (2014).
S. Gutierrez-Oliva, S. Diaz, A. Toro-Labbe, P. Lane, J. Murray, P. Politzer.
Revisiting the seemingly straightforward hydrogen cyanide/hydrogen isocyanide isomerisation.
Molecular Physics. 112(3-4):349-354 (2014).
S. Gutierrez-Oliva, S. Diaz, A. Toro-Labbé, P. Lane, J.S. Murray and P. Politzer
Revisiting the seemingly straighforward hydrogen cyanide/hydrogen isocyanide isomerisation
Molecular Physics (2013)
P. Politzer, A. Toro, M. Gutierrez, J. Murray
Perspectives on the Reaction Force.
Advances in Quantum Chemistry 64, 190-209 (2012)
P. Politzer, A. Toro-Labbé, S. Gutiérrez-Oliva, J.S. Murray
Perspectives on Reaction Force
Contribution to Advances in Quantum Chemistry, Volume 64, Edited by John R. Sabin and Erkki J Brändas. Elsevier Inc. 2012, Ch. 6, pp 189-208
S. Vogt-Geisse, S. Gutiérrez-Oliva, B. Herrera and A. Toro-Labbé
Elucidating the Catalytic Role of Mg(II) in the Intramolecular Proton Transfer Reaction in Thymine
Journal of the Mexican Chemical Society, 56(3) 346-350 (2012)
Ch. Morell, B. Herrera, S. Gutiérrez-Oliva, M.L. Cerón, A. Grand and A. Toro-Labbé
A Relation Between Different Scales of Electrophilicity: Are the Scales Consistent along a Chemical Reaction?
Journal of Physical Chemistry A, 116, 7074-7081 (2012)
M.L. Cerón, E. Echegaray, Soledad Gutiérrez-Oliva, B. Herrera and A. Toro-Labbé
The Reaction Electronic Flux in Chemical Reactions
Science China, 54, N°12, 1982-1988 (2011)
P. Flores-Morales, C. Diema, M. Vilaseca, J. Estelrich, F. Javier Luque, S. Gutiérrez-Oliva, A. Toro-Labbé, E. Silva
Enhaced Reactivity of Lys182 Explains the Limited Efficacy of Biogenic Amines Inpreventing the Inactivation of Glucose-6-phosphate Dehydrogenase by Methylglyoxal
Bioorganic & Medicinal Chemistry, 19, 1613-1622 (2011)
S. Gutiérrez-Oliva
Theoretical Study of the Hydrogen Abstraction from Vitamin-E Analogues. The Usefulness of DFT Descriptor
Journal of Molecular Modeling, 17, 593-598 (2011)
J.H. Vélez, S. Gutiérrez-Oliva, F.R. Díaz, M.A. del Valle, A. Toro-Labbé, J.C. Bernéde, G.A. East
Electropolymerization of 3',4'-disubstituted 2,2':5,2'-terthiophene derivatives. A theoretical and photovoltaic characterization
Journal of Molecular Modeling, 17, 81-88 (2011)
J.S. Murray, A. Toro-Labbé, S. Gutiérrez-Oliva
Identification of Pseudodiatomic behavior in Polyatomic bond dissociation: Reaction force analysis
Journal of Chemical Physics, 132, 154308 (2010)
P. Flores-Morales, S. Gutiérrez-Oliva, E. Silva, A. Toro-Labbé
The reaction electronic flux: A new descriptor of the electronic activity taking place during a chemica 1 reaction. Application to the characterization of the mechanism of the Schiff's base formation in the Maillard reaction
Journal of Molecular Structure: THEOCHEM, 943, 121-126 (2010)
V.L. Cruz, J. Ramos, J. Martínez-Salazar, S. Gutiérrez-Oliva and A. Toro-Labbé
Theoretical study on a multicenter model based on different metal oxidation states for the bis(imino)pyridine iron catalysts in ethylene polymerization.
Organometallics, 28, 5889-5895 (2009)
P. Flores-Morales, S. Gutiérrez-Oliva, E. Silva, A. Toro-Labbé
Insights on the Maillard Reaction. the Mechanism of the Schiff Base Formation from the Reaction Force Perspective
Molecular Physics, 107, 1587-1596 (2009)
F. De Vleeschouwer, A. Toro-Labbé, S. Gutiérrez-Oliva, K. Van Cauter, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft.
A Theoretical Study of Intra-molecular Side Reactions in the Polymerization of Poly(Vinyl Chloride).
Journal of Physical Chemistry A: 113, 7899-7908 (2009)
J.V. Burda, J.S. Murray, A. Toro-Labbé, S. Gutiérrez-Oliva, P. Politzer.
Reaction Force Analysis of Solvent Effects in the Addition of HCl to Propene.
Journal of Physical Chemistry A: 113, 6500-6503 (2009)
A.M. Lamsabhi, O. Mó, S. Gutiérrez-Oliva, P. Pérez, A. Toro-Labbé and M. Yáñez
The Mechanism of Double Proton Transfer in Dimers of Uracil and 2-Thiouracil. The Reaction Force Perspective.
Journal of Computational Chemistry 30, No 3, 389-398 (2009)
A. Toro-Labbé, S. Gutiérrez-Oliva, J.S. Murray, P. Politzer.
The Reaction Force and the Transition Region of a Reaction.
Journal of Molecular Modelling 15, 707-710 (2009)
J. Martinez, V. Cruz, J. Ramos, S. Gutiérrez-Oliva, J. Martinez-Salazar, A. Toro Labbé
On the Nature of the Active Site in bis(imino)Pyridyl Iron, a Catalyst for Olefin Polymerization.
Journal of Physical Chemistry C 112, 5023-5028 (2008)
A.Toro Labbé, S. Gutiérrez-Oliva, Jane S. Murray and Peter Politzer
Reaction Force: A Rigorously Defined Approach to Analyzing Chemical and Physical Processes.
Chemical Reactivity Theory: A Density Functional View. Taylor and Francis.
P. Chattaraj (Editor), London, England, 293-298 (2008)
C. Morell, P. Ayers, A. Grand, S. Gutiérrez-Oliva and A. Toro-Labbé
Rationalization of Diels-Alder Reactions Through the Use of the Dual Reactivity Descriptor ?f(r).
Physical Chemistry Chemical Physics 10, 7239-7246 (2008)
Ch. Morell, A. Grand, S. Gutiérrez-Oliva and A. Toro-Labbé.
Using the Reactivity-Selectivity Descriptor ?f(r) in Organic Chemistry.
Theoretical Aspects of Chemical Reactivity Vol. 19, of the Series Theoretical and Computational Chemistry. Elsevier. Alejandro Toro-Labbé (Editor) Amsterdam, The Netherlands, 101-118 (2007)
J.V. Burda, A. Toro-Labbé, S. Gutiérrez-Oliva, J.S. Murray and Peter Politzer
Reaction Force Decomposition of Activation Barriers to Elucidate Solvent Effects.
Journal of Physical Chemistry A 111, 2455-2457 (2007)
A.Toro-Labbé, S. Gutiérrez-Oliva, J.S. Murray and Peter Politzer
A New Perspective on Chemical and Physical Processes: The Reaction Force.
Molecular Physics 105, 2619-2625 (2007)
J. Padmanabhan, R. Parthasarathi, M. Elango, V. Subramanian, B. S. Krishnamoorthy S. Gutiérrez-Oliva, A. Toro-Labbé, D. R. Roy and P. K. Chattaraj
Multiphilic Descriptor for Chemical Reactivity and Selectivity.
Journal of Physical Chemistry A 111, 9130-9138 (2007)
P. Flores, S. Gutiérrez-Oliva, B. Herrera, E. Silva, and A. Toro-Labbé
The Electronic Flux in Chemical Reactions. Insights on the Mechanism of the Maillard Reaction”
American Institute of Physics Conference Proceedings 963, 345-349 (2007)
V.L. Cruz, Jorge Martinez, Javier Martinez-Salazar, J. Ramos, M. L. Reyes, A. Toro-Labbé and S.Gutiérrez-Oliva
QSAR model for ethylene polymerisation catalysed by supported bis(imino)pyridine iron complexes.
Polymer, 48, 7672-7678 (2007)
S. Gutiérrez-Oliva, Laurent Joubert, Carlo Adamo, Felipe A. Bulat, José H. Zagal and A. Toro-Labbé
Bridging the Gap Between the Topological and Orbital Description of Hydrogen Bonding: The Case of Formic Acid Dimer and its Sulfur Derivatives.
Journal of Physical Chemistry A 110, 5102-5107 (2006)
P. Politzer, A. Toro-Labbé, S. Gutiérrez-Oliva, B. Herrera, P. Jaque, M. Concha And J.S. Murray
The Reaction Force Three Key Points Along an Intrinsic Reaction Coordinate.
Journal of Chemical Science 117, 467-442 (2005)
H. Chermette, S. Gutiérrez-Oliva, B. Herrera and A. Toro-Labbé
The Role of the Reaction Force to Characterize the Hydrogen Transfer Beetween Sulfur and Oxygen Atoms in the HSCH(O) (S)CHOH and HSNO SNOH Reactions.
Chemical Physics Letters 109, 1748-1751 (2005)
S. Gutiérrez-Oliva and A. Toro-Labbé
The Torsional Problem of Oxalyl Chloride: A Challenge for Theoretical Methods.
Chemical Physics Letters 383, 435-440 (2004)
A.Toro-Labbé, S. Gutiérrez-Oliva, M. Concha, J.s. Murray and P. Politzer
Analysis of Two Intramolecular Proton Transfer Processes in Terms of the Reaction Force.
Journal of Chemical Physics 121, 4570-4576 (2004)
P.K. Chattaraj, S. Gutiérrez-Oliva, P. Jaque and A. Toro-Labbé
Towards Understanding the Molecular Internal Rotations and Vibrations and Chemical Reactions Through the Profiles of Reactivity and Selectivity Indices: An Ab Initio SCF and DFT Study.
Molecular Physics 101, 2841-2853 (2003)
S. Gutiérrez-Oliva, P. Jaque and A. Toro-Labbé
Characterization of Chemical Reactions Through Classical Concepts and DFT Descriptors.
Reviews in Modern Quantum Chemistry: A Celebration of the Contributions Of Robert G. Parr. K. D. Sen (Editor), World Scientific., Ch.32, pp966-991 (2002)
