SHORTENED CURRICULUM VITAEProfessor Marıa Soledad Gutierrez Oliva

1. Personal Data

• Name: Marıa Soledad Gutierrez Oliva

• Citizenship: Chilien

• Address: Laboratorio de Quımica Teorica Computacional (QTC) De-partamento de Quımica Fısica, Facultad de Quımica, Pontificia Uni-versidad Catolica de Chile. Avda. Vicuna Mackenna 4860, Macul.Casilla, Santiago, Chile.

• Phone Numbers:

– Office: (56–2) 686 1435

– Secretariat: (56–2) 686 4743

• Fax Number: (56–2) 686 4744.

2. Academic Degrees:

• M.Sc.DegreeUniversidad de Chile, Santiago, 1997.

• Ph.D. in ChemistryUniversidad de Chile, Santiago, 2004.

3. Academic Position:

Assistant Professor at the Pontificia Universidad Catolica de Chile, Facultadde Quımica, Departamento de Quımica Fısica.

4. Research Interest.

In the last years I have been interested in characterizing mechanisms, ther-modynamic and kinetics aspects of chemical reactions through the analysis of

global and local electronic properties that complement the energetic charac-terization. The conceptual frame that we have used to link different proper-ties is given by few reactivity principles and equations such as the HammondPostulate, the Principle of Maximum Hardness and the Marcus Equation.

Within this framework, the study of different kinds of chemical reactions in-dicate that the classical concepts of reactivity that have been incorporated inconnection with some DFT descriptors are adequate and powerful tools fora complete characterization of chemical reactions. Among different systemsstudied in the last years there are molecules under going internal rotations,formation reactions, double proton transfer reactions and hydrogen atomtransfer between α-tocopherol analogues and methylperoxil radical. Actu-ally my research at the QTC is directed to elucidate whether or not glycinecan be formed in the interstellar space, following the Strecker synthetic route.

5. Fellowships and Research Grants.

• Award of Dissertation of Doctorate Chilean Academy of Sciences 2007

• CONICYT Fellowship: 1997-1999

6. Scientific Publications:

6.1 Published Papers Since 2004

1. “The Torsional Problem of Oxalyl Chloride: A Challenge for Theoret-ical Methods”Soledad Gutierrez-Oliva and Alejandro Toro–Labbe, Chemical Phy-sics Letters, 383 (2004) 435-440.

2. “Analysis of two Intramolecular Proton Transfer Processes in Terms ofthe Reaction Force”Alejandro Toro-Labbe, Soledad Gutierrez-Oliva, Monica C. Concha,Jane S. Murray, and Peter Politzer, Journal of Chemical Physics, 121(2004) 4570-4576.

3. “On the Mechanism of Hydrogen Transfer in the HSCH(O)⇀↽(S)CHOHand HSNO ⇀↽ SNOH Reactions”

Soledad Gutierrez-Oliva, Barbara Herrera, Alejandro Toro-Labbe,Henry Chermette, Journal of Physical Chemistry A, 109 (2005) 1748-1751.

4. “The Reaction Force: Three Key Points Along an Intrinsic ReactionCoordinate.”Peter Politzer, Alejandro Toro-Labbe, Soledad Gutierrez-Oliva, Bar-bara Herrera, Pablo Jaque, Monica C. Concha and Jane S. Murray,Journal of Chemical Sciences, 117 (2005) 467-472.

5. “Bridging the Gap Between the Topological and Orbital Descriptionof Hydrogen Bonding: The Case of Formic Acid Dimer and its SulfurDerivatives”Soledad Gutierrez-Oliva, Laurent Joubert, Carlo Adamo, Felipe A.Bulat, Jose H. Zagal and Alejandro Toro-Labbe, Journal of PhysicalChemistry A, 110(2006) 5102-5107.

6. “Using the Reactivity-Selectivity Descriptor ∆f(r) in Organic Chem-istry”Christophe Morell, Andre Grand, Soledad Gutierrez-Oliva, Alejan-dro Toro-Labbe, in Alejandro Toro-Labbe (Editor): Theoretical Aspectsof Chemical Reactivity. Chapter 7, pp. 101-117. Elsevier 2007.

7. “Reaction Force Decomposition of Activation Barriers to Elucidate Sol-vent Effects”Jaroslav V. Burda, Alejandro Toro-Labbe, Soledad Gutierrez-Oliva,Jane S. Murray and Peter Politzer, Journal of Physical Chemistry A,111 (2007) 2455-2457.

8. “Multiphilic Descriptor for Chemical Reactivity and Selectivity ”.J. Padmanabhan, R. Parthasarathi, M. Elango, V. Subramanian, B. S.Krishnamoorthy, S. Gutierrez-Oliva, A. Toro-Labbe, D. R. Roy, andP. K. Chattaraj, Journal of Physical Chemistry A, 111 (2007) 9130 -9138.

9. “QSAR model for ethylene polymerisation catalysed by supported bis(imino) pyridine iron complexes.”Victor L. Cruz, Jorge Martınez, Javier Martınez-Salazar, Javier Ramos,M. L. Reyes, Alejandro Toro-Labbe and Soledad Gutierrez-Oliva,Polymer, 48 (2007) 7672-7678.

10. “The Electronic Flux in Chemical Reactions. Insights on the Mecha-nism of the Maillard Reaction.”Patricio Flores, Soledad Gutierrez-Oliva, Barbara Herrera, EduardoSilva, Alejandro Toro-Labbe, Computational Methods in Science andEngineering. AIP963 (2007)345-349.

11. “A New Perspective on Chemical and Physical Processes: The ReactionForce”Alejandro Toro-Labbe, Soledad Gutierrez-Oliva, Jane S. Murrayand Peter Politzer, Molecular Physics, 105 (2007) 2619-2625.

12. “On the Nature of the Active Site in bis(imino)Pyridyl Iron, a Catalystfor Olefin Polymerization”Jorge Martınez, Vıctor Cruz, Javier Ramos, Soledad Gutierrez-Oliva,Javier Martınez-Salazar and Alejandro Toro-Labbe, Journal of PhysicalChemistry C, 112 (2008) 5023-5028.

13. “Rationalization of Diels-Alder Reactions Through the Use of the DualReactivity Descriptor ∆f(r)”C. Morell, P.W. Ayers, S. Gutierrez-Oliva, A. Toro-Labbe. PhysicalChemistry Chemical Physics (PCCP), 10 (2008) 7239-7246.

14. “The Reaction Force: A Rigorously-Defined Approach to AnalazingChemical and Physical Processes”Alejandro Toro-Labbe, Soledad Gutierrez-Oliva, Peter Politzer, JaneS. Murray. Contribution to Theory of Chemical Reactivity, Edited byPratim K. Chattaraj, Taylor and Francis 2008, Chapter 21, pp 293-302.

15. “The Mechanism of Double Proton Transfer in Dimers of Uracil and2-Thiouracil. The Reaction Force Perspective”Al Mokhtar Lamsabhi, Otilia Mo, Soledad Gutierrez-Oliva, Patri-cia Perez, Alejandro Toro-Labbe, Manuel Yanez. Journal of Computa-tional Chemistry, 30 (2009) 389-398.

16. “The Reaction Force and the Transition Region of a Reaction”Alejandro Toro-Labbe, Soledad Gutierrez-Oliva, Jane S. Murray,Peter Politzer. Journal of Molecular Modelling, 15 (2009) 707-710.

17. “A Theoretical Study of Intra-molecular Side Reactions in the Poly-merization of Poly(Vinyl Chloride).”

Freija De Vleeschouwer, Alejandro Toro-Labbe, Soledad Gutierrez-Oliva, Karen Van Cauter, Veronique Van Speybroeck, Michel Waro-quier, Paul Geerlings, Frank De Proft, Journal of Physical ChemistryA, 113 (2009) 7899-7908.

18. “Insights on the Maillard Reaction. The Mechanism of the Schiff BaseFormation from the Reaction Force Perspective.”Patricio Flores-Morales, Soledad Gutierrez-Oliva, Eduardo Silva,Alejandro Toro-Labbe. Molecular Physics, 107 (2009) 1587-1596.

19. “Theoretical Study on a Multicenter Model Based on Different MetalOxidation States for the Bis(imino)pyridine Iron Catalysts in EthylenePolymerization.”Victor L. Cruz, Javier Ramos, Javier Martınez-Salazar, Soledad Gutierrez-Oliva, and Alejandro Toro-Labbe. Organometallics. 28, (2009) 5889-5895.

20. “Reaction Force Analysis of Solvent Effects in the Addition of HCl toPropene.”Jaroslav V. Burda, Jane S. Murray, Alejandro Toro-Labbe, SoledadGutierrez-Oliva, Peter Politzer. Journal of Physical Chemistry A,113 (2009) 6500-6503.

21. “The reaction electronic flux: A new descriptor of the electronic ac-tivity taking place during a chemica l reaction. Application to thecharacterization of the mechanism of the Schiff´s base formation in theMaillard reaction.”Patricio Flores-Morales, Soledad Gutierrez-Oliva, Eduardo Silva,Alejandro Toro-Labbe. Journal of Molecular Structure: THEOCHEM,943 (2010) 121-126.

6.2 Papers in Press

22. “Identification of Pseudodiatomic Behavior in Polyatomic Bond Disso-ciation: Reaction Force Analysis.”Jane S. Murray, Alejandro Toro-Labbe, Soledad Gutierrez-Olivaand Peter Politzer. Journal of Chemical Physics, (2010).

23. “Electropolymerization of 3’,4’-disubstituted 2,2’:5’,2”-terthiophene deriva-tives. A theoretical and photovoltaic characterization.”Jorge H. Velez, Soledad Gutierrez-Oliva, Fernando R. Dıaz, MariaAngelica del Valle, Alejandro Toro-Labbe, Jean C. Bernede, Gaston A.East.Journal Of Molecular Modeling (2010).

7. Participation in projects of research

• 2010-2014: Principal Researcher in PROYECTO FONDECYT N o

1100881: Can be Glycine be formed in the interstellar medium?

• 2009-2011: Researcher in PROYECTO FONDECYT N o 1090460:Using the Reaction Electronic Flux Descriptor to Characterize theMechanism of Chemical Reactions.

• 2009: Researcher in PROYECTO FONDAP N o 1198002. Centro deInvestigacion de Materiales (CIMAT).

• 2008-2009: Principal Researcher in PROYECTO DE INICIACIONFONDECYT N o 11070197: Theoretical Study of the Mechanism ofHydrogen Transfer in Antioxidant Reactions.

• 2006-2008: Researcher in project of the Agencia de Cooperacion In-ternacional, Programa de Cooperacion Cientıfica Tecnologica Chile-Comunidad Flamenca de Belgica: Characterization of Chemical Reac-tions and Molecular Structures Through the Use of Density FunctionalTheory Based Descriptors.

• 2006-2008: Researcher in project CONICYT-CSIC (Chile-Espana)Folio 2005-170, in the frame of the program of international collab-oration: Analysis of the Relation Structures- Activity By means ofDescriptors Mecano-Quantum Applied to the Homogeneous Catalysisfor Polymerization of Olefins.

• 2005-2007: Project Bicentenary of Academic Insertion CONICYT(PBCT N o 8): Study of Chemical Reactions in Biological Chemistryand Environmental Chemistry.

• 2004-2007: Researcher in project MIDEPLAN N o P02-004-F: Nu-cleus Millenium of Quantum Applied Mechanics and ComputacionalChemistry.

• 2002-2005: Researcher in project FONDECYT N o 1020534: Formu-lation and Applications of Indexes of Reaction and of Chemical Reac-tivity.

8. BOOKS AND OTHER PUBLICATIONS

1. Alejandro Toro-Labbe, Soledad Gutierrez-Oliva: Quımica 1◦ Medio.Texto escolar aprobado por el Ministerio de Educacion de Chile. Ed-itorial Zig-Zag, Santiago. Primera Edicion: 2001; Segunda EdicionRevisada: 2003.

2. Alejandro Toro-Labbe, Soledad Gutierrez-Oliva: Quımica 2◦ Medio.Texto escolar aprobado por el Ministerio de Educacion de Chile. Ed-itorial Zig-Zag, Santiago. Primera Edicion: 2002; Segunda EdicionRevisada: 2003.

Others:

• Cover concerning our work (Reaction Force Analysis of Solvent Effectsin the Addition of HCl to Propene) that appear in the June 11 issue ofJournal of Physical Chemistry A (2009).

june 11, 2009

VOLuMe 113

nuMBeR 23

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PHYSICALCHEMISTRY

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DYNAMICS, KINETICS, ENVIRONMENTAL CHEMISTRY, SpECTROSCOpY, STRUCTURE, THEORY

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Typical Potential energy and Reaction Force Curves; Molecular Surface electrostatic Potential of Propene(see page XA)