Investigación / Research

Español

Nuestro interés está en la aplicación de la Química Cuántica para caracterizar la estructura molecular y electrónica y predecir la reactividad química. Las principales lineas de investigación están enfocadas a: (a) mecanismos de transferencia de carga (through bond y through space) para procesos de óxido reducción; (b) electrodos modificados y (c) descriptores de reactividad DFT globales y locales. Todas las lineas de investigación están aplicadas: (a) macrociclos de metales de transición tales como porfirinas y derivados, y (b) derivados de porfirinas usadas en la terapia de captura del neutrón de boro y terapia fotodinámica de cáncer.

 English

Our interest is concerned with the application of quantum chemistry to characterize the molecular and electronic structure and predict the chemical reactivity. The main research lines are focused to: (a) charge transfer mechanisms (through bond and through space) for oxidation reduction processes;  (b) modified electrodes; and  (c) global and local DFT reactivity descriptors. All the  research lines are applied to (a) transition metal macrocycles such as porphyrin and derivatives, and (b) porphyrin derivatives used in the boron neutron capture therapy and photodynamic therapy of cancer.

Publicaciones / Publications

1.       ``Donor-Acceptor Intermolecular Hardness On Charge Transfer Reactions Of Substituted Cobalt Phthalocyanines.''  Gloria I. Cárdenas-Jirón and José H. Zagal,  Journal of Electroanalytical Chemistry,  497 (2001) 55-60.

2.       ``Theoretical Study of The Interaction Energy Profile of Cobalt Phthalocyanine and 2-Mercaptoethanol. Effect of the Graphite on the Global Reactivity.''  Gloria I. Cárdenas-Jirón, Claudia A. Caro, Diego Venegas-Yazigi and José H. Zagal,  Journal of Molecular Structure (Theochem), 580 (2002) 193-200

3.       ``Substituent Effect in the Chemical Reactivity and Selectivity of Substituted Cobalt Phthalocyanines.''  Gloria I. Cárdenas-Jirón,  Journal of Physical Chemistry A, 106 (2002) 3202-3206.

4.       ``Theoretical Study of Global and Local Charge Transfer Descriptors Applied to the Interaction of Cobalt Phthalocyanine with 2-Mercaptoethanol and Cobalt Phthalocyanine with Pyridine in the Gas Phase``Gloria I. Cárdenas-Jirón and Diego A. Venegas-Yazigi, Journal of Physical Chemistry A, 106 (2002) 11938-11944.

5.       ``Solvent Effect on Density Functional Reactivity Indexes Applied to Substituted Nickel Phthalocyanines`` Claudia A. Caro, José H. Zagal, Fethi Bedioui, Carlo Adamo, Gloria I. Cárdenas-Jirón, Journal of Physical Chemistry A, 108 (2004), 6045-6051

6.       ``Fukui Indexes Applied to the Reduced and Non Reduced Species of the Ni(II)Tetraazadinaphto[14]annulene Complex and Its Protonated Derivative``Angel Ríos-Escudero, Juan Costamagna, Gloria I. Cárdenas-Jirón,  Journal of Physical Chemistry A, 108 (2004) 7253-7260.

7.       “Through Space and Through Bond Mixed Charge Transfer Mechanisms on The Hydrazine Oxidation by Cobalt(II) Phthalocyanine in the Gas Phase” V. Paredes-García, Gloria I. Cárdenas-Jirón, D. Venegas-Yazigi, J. H. Zagal, M. Páez, J. Costamagna,  Journal of Physical Chemistry A, 109 (2005) 1196-1204

Publicaciones ISI        
CÁRDENAS-JIRÓN GLORIA I.

1.       ``Infrared Assignment and Formation Mechanism of Trans-Anti Thymine Dimer.''  G.I. Cárdenas-Jirón, K.A. Figueroa, V. Vargas, J.S. Gómez and M.M. Campos-Vallette.  Spectroscopy Letter,  21 (2) (1988) 107-125.

2.       ``A. Potenciales Torsionales en Moléculas con un Rotor: Análisis del Isomerismo Rotacional de la Serie HXNX (X=O,S).'' G.I. Cárdenas-Jirón y A. Toro-Labbé.   Folia Chimica Theoretica Latina (FCTL, Madrid),  17 (1989) 177-190.

3.       ``On the Rotational Isomerism of One Rotor Molecules. A Comparative Study of the HSSH and HXNX (X=O,S) Series of Molecules.''  Gloria I. Cárdenas-Jirón, Cristián Cárdenas-Lailhacar and Alejandro Toro-Labbé.  Journal of Molecular Structure (Theochem),  210 (1990) 279-290.

4.       ``Análisis del Efecto de la Base de Orbitales Sobre el Potencial de Torsión de HO-NO.'' G.I. Cárdenas-Jirón y A. Toro-Labbé.  Anales de la Real Sociedad Española de Química (Madrid),   88 (1992) 43-48.

5.       ``Theory of One-Dimension Rotational Isomerization: A Study of the Cis-Trans Isomerization of HS-NS Compared to That of HO-NO.''  Gloria I. Cárdenas-Jirón, J.R. Letelier, Jean Maruani and Alejandro Toro-Labbé.  Molecular Engineering,  2 (1992) 17-27.

6.       ``Theoretical Analysis of the Internal Rotation, Molecular Structures and Electronic Properties of the XSSX Series of Molecules (X=H,F,Cl).''  Gloria I. Cárdenas-Jirón, Cristián Cárdenas-Lailhacar and Alejandro Toro-Labbé.  Journal of Molecular Structure (Theochem),  282 (1993) 113-122.

7.       ``A Model Potential for the Internal Rotation of Nitrosyl Hyperfluorite. Comparative Analysis of Different Theoretical Methods.''  Gloria I. Cárdenas-Jirón and Alejandro Toro-Labbé.  Chemical Physics Letters,  222 (1994) 8-14.

8.       ``Hardness Profile and Activation Hardness for Rotational Isomerization Processes. I. Application to Nitrous Acid and Hydrogen Persulfide.''  Gloria I. Cárdenas-Jirón, Joaquin Lahsen and Alejandro Toro-Labbé.  Journal of Physical Chemistry,  99 (1995) 5325-5330.

9.       ``Hardness Profile and Activation Hardness for Rotational Isomerization Processes. II. The Maximum Hardness Principle.''  Gloria I. Cárdenas-Jirón and Alejandro Toro-Labbé.  Journal of Physical Chemistry,  99 (1995) 12730-12738.

10.   ``Fragment Chemistry of the Hydrogen Thioperoxide Molecule. Energy, Chemical Potential and Hardness.''  Gloria I. Cárdenas-Jirón and Alejandro Toro-Labbé.  Journal of Molecular Structure (Theochem),  390 (1997) 79-89. 

11.   ``Relations between Potential Energy, Electronic Chemical Potential and Hardness Profiles.''  Gloria I. Cárdenas-Jirón, S. Gutiérrez-Oliva, J. Melin and A. Toro-Labbé,  Journal of Physical Chemistry A,  101 (1997) 4621-4627.

12.   ``Dynamical and Spectroscopic Study of Internal Rotation in Formic, Thiolformic, Thionformic and Dithioformic Acids into a Reduced Potential Model.'' Y.G. Smeyers, M. Villa,  Gloria I. Cárdenas-Jirón and Alejandro Toro-Labbé.  Journal of Molecular Structure (Theochem),  426 (1998) 155-163.

13.   ``The Internal Rotation of Hydrogen Thioperoxide: Energy, Chemical Potential and Hardness Profiles.'' Gloria I. Cárdenas-Jirón, Jorge Ricardo Letelier and Alejandro Toro-Labbé,  Journal of Physical Chemistry A,  102 (1998) 7864-7871. 

14.   ``Linear vs. Volcano Correlations Between Electrocatalytic Activity and Redox and Electronic Properties of Metallophthalocyanines.'' José H. Zagal, Miguel Gulppi, Mauricio Isaacs,  Gloria I. Cárdenas-Jirón and María Jesús Aguirre,  Electrochim. Acta,  44 (1998) 1349-1357.

15.   ``Molecular Orbital Study of Crystalline  p-Benzoquinone.''  Gloria I. Cárdenas-Jirón, Artem Masunov and Joseph J. Dannenberg,  Journal of Physical Chemistry A,  103 (1999) 7042-7046. 

16.   “Acetic Acid Molecular Aggregates: Energy and Softness of Hydrogen Bonding”. Gloria I. Cárdenas-Jirón and Fernando Zuloaga,  Journal of Physical Chemistry A,  103 (1999) 8056-8061.

17.   ``Paradoxical Effect of the Redox Potential of Adsorbed Metallophthalocyanines on Their Activity for the Oxidation of 2-Mercaptoethanol. Inner versus Outer Sphere Electrocatalysis.'' José H. Zagal, Miguel A. Gulppi, Claudia A. Caro and  Gloria I. Cárdenas-Jirón,   Electrochemistry Communications,  1 (1999) 389-393.

18.   ``A Theoretical Procedure to Determine Interaction Energies in Complex Systems. Application to the Oxygen-Iron Tetraazaporphyrin Interaction.'' María Jesús Aguirre,  Gloria I. Cárdenas-Jirón, Alejandro Toro-Labbé, and José Zagal.  Journal of Molecular Structure (Theochem),  493 (1999) 219-224.

19.   ``Metal-Centered Redox Chemistry of Substituted Cobalt Phthalocyanine adsorbed on Graphite and Correlations with MO Calculations and Hammett Parameters. Electrocatalytic Reduction of a Disulfide.''  José H. Zagal, Miguel A. Gulppi and  Gloria I. Cárdenas-Jirón,  Polyhedron,   19 (2000) 2255-2260.

20.   ``Reactivity of Inmobilized Cobalt Phthalocyanines for the Electro-Reduction of Molecular Oxygen in Terms of Molecular Hardness.'' José H. Zagal and  Gloria I. Cárdenas-Jirón,  Journal of Electroanalytical Chemistry,  489 (2000) 96-100.

21.   ``Donor-Acceptor Intermolecular Hardness On Charge Transfer Reactions Of Substituted Cobalt Phthalocyanines.''  Gloria I. Cárdenas-Jirón and José H. Zagal,  Journal of Electroanalytical Chemistry,  497 (2001) 55-60.

22.   ``Reactivity of Electrodes Modified with Substituted Metallophthalocyanines. Correlations with Redox Potentials, Hammett Parameters and Donor Acceptor Intermolecular Hardness.''  Gloria I. Cárdenas-Jirón, Miguel A. Gulppi, Claudia A. Caro, Rodrigo del Río, Maritza Páez and José H. Zagal,  Electrochimica Acta, 46 (2001) 3227-3235.

23.   ``Theoretical Study of The Interaction Energy Profile of Cobalt Phthalocyanine and 2-Mercaptoethanol. Effect of the Graphite on the Global Reactivity.''  Gloria I. Cárdenas-Jirón, Claudia A. Caro, Diego Venegas-Yazigi and José H. Zagal,  Journal of Molecular Structure (Theochem), 580 (2002) 193-200.

24.   ``Substituent Effect in the Chemical Reactivity and Selectivity of Substituted Cobalt Phthalocyanines.''  Gloria I. Cárdenas-Jirón,  Journal of Physical Chemistry A, 106 (2002) 3202-3206.

25.   ``Theoretical Study of Global and Local Charge Transfer Descriptors Applied to the Interaction of Cobalt Phthalocyanine with 2-Mercaptoethanol and Cobalt Phthalocyanine with Pyridine in the Gas Phase` Gloria I. Cárdenas-Jirón and Diego A. Venegas-Yazigi, Journal of Physical Chemistry A, 106 (2002) 11938-11944.

26.   ``Reactivity Descriptors Applied to the Study of Cobalt Porphyrin and Their Aza-Derivatives.''  Gloria I. Cárdenas-Jirón,  International Journal of Quantum Chemistry, 91 (2003) 389-397.

27.   ``Theoretical study of the Electron Transfer Reaction of Hydrazine with Cobalt(II) Phthalocyanine and Substituted Cobalt(II) Phthalocyanines``Diego Venegas-Yazigi, Gloria I. Cárdenas-Jirón, José H. Zagal, Journal of Coordination Chemistry, 56 (2003), 1269-1275.

28.   ``Theoretical and Experimental Study of the Electronic Structure and Spectra  of Ni(II) Tetraazadinaphto[14]annulene Complexes`` Angel Ríos-Escudero, Guillermina L. Estiú, Juan Costamagna, Gloria I. Cárdenas-Jirón,  Journal of Coordination Chemistry, 56 (2003), 1257-1267.

29.   ``Application of Condensed Fukui Functions on Cobalt Macrocycle Complexes`` Gloria I. Cárdenas-Jirón, Eduardo Parra-Villalobos, Journal of Physical Chemistry A, 107 (2003),  11483-11488.

30.   ``Experimental and Theoretical Study of the Activity of Substituted Metallophthalocyanines for Nitrite electrooxidation``Claudia A.Caro, Fethi Bedioui, Maritza A. Páez, Gloria I. Cárdenas-Jirón, José H. Zagal,  Journal of Electrochemistry Society, 151 (2004), E32-E39.

31.   ``Aza Nitrogens Effect on the Electronic Properties of Cobalt Porphyrine and Derivatives``Gloria I. Cárdenas-Jirón, Journal of the Chilean Chemical Society, 49 (2004) 101-104

32.   ``Solvent Effect on Density Functional Reactivity Indexes Applied to Substituted Nickel Phthalocyanines`` Claudia A. Caro, José H. Zagal, Fethi Bedioui, Carlo Adamo, Gloria I. Cárdenas-Jirón, Journal of Physical Chemistry A, 108 (2004), 6045-6051

33.   ``Fukui Indexes Applied to the Reduced and Non Reduced Species of the Ni(II)Tetraazadinaphto[14]annulene Complex and Its Protonated Derivative``Angel Ríos-Escudero, Juan Costamagna, Gloria I. Cárdenas-Jirón,  Journal of Physical Chemistry A, 108 (2004) 7253-7260.

34.   “Through Space and Through Bond Mixed Charge Transfer Mechanisms on The Hydrazine Oxidation by Cobalt(II) Phthalocyanine in the Gas Phase” V. Paredes-García, Gloria I. Cárdenas-Jirón, D. Venegas-Yazigi, J. H. Zagal, M. Páez, J. Costamagna,  Journal of Physical Chemistry A, 109 (2005) 1196-1204

35.   “Synthetic N-substituted Metal Aza-Macrocyclic Complexes: Properties  and Applications”G. Ferraudi,  J.C. Canales, B. Kharisov, J. Costamagna, J. Zagal, G. Cárdenas-Jirón,  M.  Páez,  Journal of Coordination Chemistry,  58,  (2005), 1-21

36.   “Inverted Correlations Between Rate Constants and Redox Potential of the Catalyst for the Electrooxidation of 2-aminoethanethiol Mediated by Surface Confined Substituted Cobalt Phthalocyanines” Miguel A. Gulppi , Maritza A. Páez, Juan A. Costamagna, Gloria Cárdenas-Jirón, Fethi Bedioui,  José H. Zagal  Journal of Electroanalytical. Chemistry (2005)  (en prensa)

37.   “Electropreparation and characterization of polyNiTSPc films.  An EQCM Study” M.S. Ureta-Zañartu, A. Alarcón, C. Berrios, G. I. Cárdenas-Jirón, J. Zagal, C. Gutiérrez, Journal of Electroanalytical  Chemistry (2005)  (en prensa)

Libros y Capítulos de libro          
CÁRDENAS-JIRÓN GLORIA I.

1.       ``Characterization of Rotational Isomerization Processes in Monorotor Molecules.''  Gloria I. Cárdenas-Jirón, Alejandro Toro-Labbé, Ch.W. Bock and Jean Maruani.   Structure and Dynamics of Non-Rigid Molecular Systems. Y.G. Smeyers (Editor), Kluwer Academic Publishers, Dordrecht, The Netherlands, (1995) pp 97-120.

Otras publicaciones    

CÁRDENAS-JIRÓN GLORIA I.