Patricia Pérez

Líneas de investigación e intereses

charge_transfer

Nuestra línea de investigación se enmarca en el desarrollo de modelos de reactividad química en sistemas aislados incluyendo el efecto solvente dentro del contexto de la teoría del funcional de la densidad (DFT). La implementación computacional y la aplicación de los modelos resultantes han sido útiles para la racionalización de la reactividad, selectividad y activación de sitios en mecanismos de reacción principalmente en la química orgánica. Una de sus contribuciones más importantes ha sido la construcción de escalas de nucleofilia y electrofilia (a nivel global y local), las cuales han contribuido a clasificar los procesos de cicloadición polares y no polares en una forma cuantitativa. Adicionalmente, en colaboración con el Dr. Chamorro han contribuido a una teoría generalizada de reactividad química incorporando la polarización de espín (SP-DFT) que tiene relación directa con la capacidad de los sistemas a cambiar su multiplicidad de espín y con reactividad en sistemas de capa abierta.

Artículos seleccionados

42. R. Contreras, J. Andrés, L. R. Domingo, R. Castillo and P. Pérez.
Effect of Electron-Withdrawing Substituents on the Electrophilicity of Carbonyl Carbons.
Tetrahedron 61, 417-422, 2005.

43. A. Aizman, R. Contreras and P. Pérez.
Relationship Between Local Electrophilicity and Rate Coefficients for the Hydrolysis of Carbenium Ions.
Tetrahedron 61, 889-895, 2005.

44. L.R. Domingo, P. Pérez and R. Contreras
A DFT Analysis of the Strain-Induced Regioselectivity [2+2] Cycloaddition of Benzyne Possessing Fused Four-Membered Ring.
Letters in Organic Chemistry, 2, 68-73, 2005.

45. P. Pérez, J. Andrés, V. S. Safont, R. Contreras and O. Tapia
Exploring Two-State Reactivity Pathways in the Cycloaddition Reactions of Triplet
Methylene.
J. Phys. Chem. A. 109, 4178-4184, 2005.

46. A. M. Lamsabhi, C. A. Escobar and P. Pérez.
Do Substituents have any contribution on the Formation of Systems where the
Electronic Effects seem to be Neutralized?. The Case of the Indigo Dyes Formation.
J. Phys. Org. Chem., 18, 1161-1168, 2005.

47. E. Chamorro and P. Pérez
Condensed to Atoms electronic Fukui Functions within the framework of Spin-Polarized Functional Theory.
J. Chem. Phys., 123, 114107-114116, 2005.

48. E. Chamorro, C. A. Escobar, R. Sienra and P. Pérez
Empirical Energy-Density Relationship Applied to the Analysis of the Basicity of
Strong Organic Superbases.
J. Phys. Chem. A., 109, 10068-10076, 2005.

49. L. R. Domingo, P. Pérez and R. Contreras.
π Strain-Induced Electrophilicity in Small Cycloalkynes. A DFT Analysis of the Polar Cycloaddition of Cyclopentyne towards Enol Ethers.
Eur. J. Org. Chem., 498-506, 2006.

50. D. Guerra, R. Contreras, P. Pérez and P. Fuentealba.
Hardness and Softness Kernels and Related indices in the Spin Polarized version of Density Functional Theory
Chem. Phys. Lett, 419, 37-43, 2006.

51. P. Jaramillo, L. R. Domingo and P. Pérez
Towards an Intrinsic Nucleofugality Scale: The Leaving Group (LG) ability in CH3LG Model System.
Chem. Phys. Lett., 420, 95-99, 2006.

52. E. Chamorro, P. Pérez, F. De Proft and P. Geerlings
Philicity Indices within the Spin-Polarized Density-Functional Theory Framework.
J. Chem. Phys., 124, 044105, 2006.

53. P. Jaramillo, P. Pérez, R. Contreras, W. Tiznado and P. Fuentealba
On the Definition of a Nucleophilicity Scale.
J. Phys. Chem. A, 110, 8181-8187, 2006.

54. P. Jaramillo, P. Fuentealba and P. Pérez.
Nucleophilicity Scale for n- and π-nucleophiles
Chem. Phys. Lett, 427, 421-425, 2006.

55. E. Chamorro, J. C. Santos, C. Escobar and P. Pérez
Electrophilicity and Spin Polarization of Simple Substituted Silylenes
Chem. Phys. Lett, 431, 210-215, 2006.

56. L. R. Domingo, J. A. Sáez and P. Pérez
A Comparative Analysis of the Electrophilicity of Organic Molecules between the
Computed IPs and EAs and the HOMO and LUMO energies.
Chem. Phys. Lett., 438, 341-345, 2007

57. E. Chamorro, R. Notario, J. C. Santos and P. Pérez
A theoretical scale for pericyclic and pseudopericyclic reactions.
Chem. Phys. Lett., 443, 136-140, 2007.

58. D. Guerra, J. Andrés, E. Chamorro and P. Pérez
Understanding the Chemical Reactivity of Phenylhalocarbene Systems. An Analysis Based on the Spin-Polarized Density Functional Theory.
Theor. Chem. Acc., 118, 325-335, 2007.

59. P. Jaramillo, P. Pérez and P. Fuentealba.
Relationship between Basicity and Nucleophilicity
J. Phys. Org. Chem., 20, 1050-1057, 2007.

60. E. Rincón, P. Pérez and E. Chamorro
Global an local reactivity of simple substituted nitrenes and phosphinidenes within the spin-polarized density functional theory framework.
Chem. Phys. Lett., 448, 273-279, 2007.

61. P. Pérez, E. Chamorro and P. W. Ayers.
Universal Mathematical Identities in Density Functional Theory: results from three different spin-resolved representations.
J. Chem. Phys. 128, 204108, 2008.

62. L. R. Domingo, E. Chamorro and P. Pérez.
An Understanding of the Electrophilic / Nucleophilic Behavior of Electro-Deficient 2,3-Disubstituted 1,3-Butadienes in Polar Diels-Alder Reactions. A DFT Study.
J. Phys. Chem. A., 112, 4046-4053, 2008.

63. L. R. Domingo, E. Chamorro and P. Pérez
Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study
J. Org. Chem., 73, 4615-4624, 2008

64. P. Jaramillo, L. R. Domingo, E. Chamorro and P. Pérez
A Further exploration of a Nucleophilicity Index Based on the Gas Phase Ionization Potentials.
J. Mol. Struct. (Theochem), 865, 68-72, 2008.

65. E. Chamorro, P. Pérez, M. Duque, F. De Proft and P. Geerlings
Dual descriptors within the framework of spin polarized density functional theory.
J. Chem. Phys. 129, 064117, 2008

66. A.M. Lamsabhi, O. Mó, S. Guierrez-Oliva, P. Pérez, A. Toro-Labbé and M. Yañez
The Mechanism of Double Transfer in Dimers of Uracil and 2-Thiouracil. The Reaction Force Perspective.
J. Comput. Chem., 30, 389-398, 2009.

67. P. Pérez, L. R. Domingo, M. Duque-Noreña and E. Chamorro
A Condensed-to-Atom Nucleophilicity Index. An Application to the Director Effects on the Electrophilic Aromatic Substitutions
J. Mol. Struct. (Theochem), 895, 86-91, 2009.

68. P. Jaramillo, P. Pérez, P. Fuentealba, K. Coutinho and S. Canuto
Solvent effects on global reactivity properties for neutral and charged systems using the sequential Monte Carlo – quantum mechanics model.
J. Phys. Chem. B., 113, 4314-4332, 2009.

69. E. Chamorro, M. Duque-Noreña and P. Pérez
A comparison between theoretical and experimental models of electrophilicity and nucleophilicity.
J. Mol. Struct. (Theochem), 896, 73-79, 2009.

70. E. Chamorro, M. Duque and P. Pérez
Further relationships between theoretical and experimental electrophilicity and nucleophilicity
J. Mol. Struct. (Theochem), 901, 145-152, 2009.

71. G. Bentabed-Ababsa, A. Derdour, T. Roisnel, J.A. Sáez, P. Pérez, E. Chamorro, L. R.
Domingo and F. Mongin
A combined experimental and theoretical study of the polar [3+2] cycloaddition of electrophilically activated carbonyl ylides with aldehydes and imines
J. Org. Chem, 74, 2120-2133, 2009.

72. L. R. Domingo, E. Chamorro and P. Pérez
An analysis of the regioselectivity on 1,3-dipolar cycloadditios of benzonitrile N-oxides based on global and local electrophilicity and nucleophilicity indices
Eur. J. Org. Chem. 3036-3044, 2009.

73. P. Jaramillo, P. Pérez and P. Fuentealba
On the nucleophilicity of boryllithium compounds. A theoretical study
J. Phys. Chem. A, 113, 6812-6817, 2009.

74. P. Pérez and E. Chamorro.
Global and local reactivity of N-heterocyclic carbenes with boron and phosphorus atoms: an analysis based on spin polarized density functional framework.
J. Mol. Struct. (Theochem), 943, 110-114, 2010.

75. L. R. Domingo, E. Chamorro and P. Pérez
Understanding the High Reactivity of the Azomethine Ylides in [3 + 2] Cycloaddition Reactions.
Letters in Organic Chemistry, 7, 432-439, 2010.

76. L. R. Domingo, E. Chamorro and P. Pérez
Understanding the Mechanism of Non-Polar Diels-Alder Reactions. A Comparative ELF Analysis of Concerted and Stepwise Diradical Mechanisms.
Org & Biomol Chem, 8, 5495-5504, 2010.

77. P. Pérez and E. Chamorro
Theoretical Analysis of Substituted Diels – Alder reagents to determine the polar or non polar character of the reaction
Letters in Organic Chemistry, 8, 88-94, 2011.

78. L. R. Domingo and P. Pérez
The Nucleophilicity N Index in Organic Chemistry
Org & Biomol Chem.,9, 7168-7175, 2011.

79. A.M. Lamsabhi, I. Corral, P. Pérez, O. Tapia, M. Yañez.
Oxygenation of the phenylhalocarbenes. Are they spin allowed or spin forbidden reactions?
J. Mol. Model., 18, 2813-2821, 2012

80. E. Chamorro, J. Bessolo, M. Duque-Noreña, P. Pérez
Intrinsic electronic reorganization energy in the electron transfer from substituted N,N-dimethylanilines to phthalimide N-oxyl radical.
Chem. Phys. Lett., 534, 67-71, 2012.

81. L. R. Domingo, P. Pérez, J. A. Sáez
Origin of the synchronicity in bon-formation in polar Diels-Alder Reactions. An ELF Analysis of the reaction between cyclopentadiene and tetracyanoethylene
Org & Biomol Chem., 10, 3841-3851, 2012.

82. L. R. Domingo, M. J. Aurell, P. Pérez, J. A. Sáez
Understanding the Origin of the Asynchronicity in Bond-Formation in Polar Cycloaddition Reactions. A DFT Study of the1,3-Dipolar Cycloaddition Reaction of Carbonyl Ylides with 1,2-Benzoquinones.
RSC Adv., 2, 1334-1342, 2012.

83. Luis R. Domingo, Patricia Pérez, M. José Aurell, José A. Sáez
Understanding the Bond Formation in Hetero-Diels-Alder Reactions. An ELF Analysis of the Reaction of Nitroethylene with Dimethylvinylamine.
Current Organic Chemistry, 16, 2343-235, 2012.

84. L. R. Domingo, P. Pérez, J. A. Sáez
Understanding the regioselectivity in hetero Diels-Alder reactions. An ELF analysis of the reaction between nitrosoethylene and 1-vinylpyrrolidine
Tetrahedron, 69, 107-114, 2013.

85. L. R. Domingo, P. Pérez, J. A. Sáez
Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions
RSC Adv., 3, 1486-1494, 2013.

86. Luis R. Domingo, Patricia Pérez and Daniela E. Ortega
Why do five-membered heterocyclic compounds sometimes not participate in polar Diels-Alder reactions?
J. Org. Chem., 78, 2462-2471, 2013.

87. Luis R. Domingo, José Antonio Sáez and Patricia Perez
Understanding the C-C bond formation in polar reactions. An ELF analysis of the Friedel-Crafts reaction between indoles and nitroolefins.
RSC Adv., 3 , 7520-7528, 2013.

88. Diana Yepes, Oscar Donoso-Tauda, Patricia Pérez, Jane S. Murray, Peter Politzer, and Pablo Jaque
The Reaction Force Constant As An Indicator of Synchronicity/Nonsynchronicity in [4 + 2] Cycloaddition Processes
Phys. Chem. Chem. Phys. 15, 7311-7320, 2013.

89. Eduardo Chamorro, Mario Duque-Noreña, Rafael Notario, Patricia Pérez
Intrinsic Relative Scales of Electrophilicity and Nucleophilicity
J. Phys. Chem. A., 117 , 2636-2643, 2013.

90. A. Vegas, R. Notario, E. Chamorro and P. Pérez, Joel F. Liebman
Isoelectronic and isolobal O, CH2, CH3+ and BH3 as electron pairs. Similarities between molecular and solid state chemistry
Acta Cryst B, B69, 163-175, 2013.

91. Luis R Domingo and Patricia Pérez
Global and Local Reactivity Indices for Electrophilic/Nucleophilic Free Radicals
Org & Biomol. Chem., 11, 4350-4358, 2013.

92. Eduardo Chamorro, Patricia Pérez and Luis. R. Domingo
On the nature of Parr functions to predict the most reactive sites along organic polar reactions
Chem. Phys. Lett., 582, 141-143, 2013.

93. Andres Reyes, Paola Andrea Cuervo, Fabian Orozco, Rodrigo Abonia, Mario Duque-Norena, Patricia Pérez, Eduardo Chamorro
Theoretical investigation of the selectivity in intramolecular cyclizations of some 2′-aminochalcones to dihydroquinolin-8-ones and indolin-3-ones
J. Mol. Model., 19, 3611-3618, 2013

94. Diana Yepes, Jane S. Murray, Patricia Pérez, Luis R. Domingo Peter Politzer, and Pablo Jaque
Complementarity of reaction force and electron localization function analyses of asynchronicity in bond formation in Diels–Alder reactions
Phys. Chem. Chem. Phys., 16, 6726-6734, 2014.

95. Luis R Domingo, Maria J. Aurell and Patricia Pérez
The mechanism of ionic Diels-Alder reactions. A DFT study of the oxa-Povarov reaction
RSC Adv., 4, 16567-16577, 2014.

96. Luis R Domingo, Maria J. Aurell and Patricia Pérez
A DFT Analysis of the Participation of Zwitterionic TACs in Polar [3+2] Reactions.
Tetrahedron, 70, 4519-4525 , 2014.

97. Luis R. Domingo and Patricia Pérez
A Quantum Chemical Topological Analysis of the C-C Bond Formation in Organic Reactions Involving Cationic Species.
Phys. Chem. Chem. Phys., 14108-14115, 2014.

98. Eduardo Chamorro, Patricia Pérez, Mario Duque-Noreña, Pierre Paul Romagnoli,
Daniel Pons and Mauricio González
Average local ionization potential within the framework of the electron localization
Function
Indian Journal of Chemistry, 53A (8-9) 958-964, 2014.

99. Luis R Domingo, Maria J. Aurell and Patricia Pérez
Understanding the Polar Mechanism of the Ene Reaction. A DFT Study.
Org & Biomol Chem., 12, 7581- 7590, 2014.

100. Luis R Domingo, Maria J. Aurell and Patricia Pérez
A mechanistic study of the participation of azotmethine ylides and carbonyl in [3+2] cycloaddition reactions
Tetrahedron, 71, 1050-057 , 2015.

101. Luis R. Domingo, Mar Ríos-González, Patricia Pérez
A DFT Study of the Ionic [2+2] Cycloaddition Reactions of Keteniminium Cations with Terminal Acetylenes.
Tetrahedron, 71, 2421-2427, 2015.

102. Patricia Pérez, Diana Yepes, Pablo Jaque, Eduardo Chamorro, Luis R. Domingo, René Rojas and Alejandro Toro-Labbé
A computational and Conceptual DFT study on the mechanism of hydrogen activation by novel frustrated Lewis pairs
Phys. Chem. Chem. Phys., 17, 10715-10725, 2015.

103. Patricia Pérez and Luis R. Domingo
A DFT Study of the Inter- and Intramolecular Aryne Ene Reactions
Eur. J. Org. Chem., 2826-2834, 2015.

P. Pérez : 3370 citations, h-index = 30 (1994-2014)

Chapter Books

1. P. Pérez, R. Contreras, A. Aizman, and L. R. Domingo
Theoretical Aspects of Chemical Reactivity, Volume 19, (Theoretical and Computational Chemistry). A. Toro-Labbé (Ed). The Electrophilicity Index in Organic Chemistry. Elsevier, Amsterdam. The Netherlands. 319, 2007.

2. F. De Proft, E. Chamorro, P. Pérez, M. Duque, F. De Vleeschouwer and P. Geerlings.
Spin-polarized reactivity indices from density functional theory: theory and applications.
Chemical Modelling Applications and Theory. 6, 63-111, 2009.

Proyectos actuales: Fondecyts 1140341 (IR), 1140343 (CoI), Nucleo Milenio NC120082, UNAB-793-15/R

 

PPEREZL_2PATRICIA PEREZ LOPEZ

Doctor en Química.

Departamento de Ciencias Químicas

Facultad de Ciencias Exactas

Universidad Andres Bello.

Sede Republica

Dirección: Republica 275, Piso 3 Fono:56-2-27703668 Fax:56-2-6618269

Email: p.perez@unab.cl