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Patricia del Carmen Perez Lopez

Full Professor

UNIVERSIDAD ANDRÉS BELLO

Santiago, Chile

Líneas de Investigación


Theoretical and Computational Chemistry; Theoretical Physical Organic Chemistry; Chemical Reactivity; Physical Chemistry; Reaction mechanisms.

Educación

  •  Chemistry, UNIVERSIDAD DE CHILE. Chile, 1999
  •  Chemistry, UNIVERSIDAD DE CHILE. Chile, 1991

Experiencia Académica

  •   Full Professor Full Time

    Universidad Andrés Bello

    Exact Sciences

    Santiago, Chile

    2007 - A la fecha

  •   Associate Professor Full Time

    Universidad Andrés Bello

    Ciencias Exacta

    Santiago, Chile

    2003 - A la fecha

  •   Adjoint Professor Full Time

    UNIVERSIDAD DE CHILE

    Sciences

    Santiago, Chile

    2005 - 2007

Experiencia Profesional

  •   Chair Chemistry Study Group Other

    Fondecyt

    Santiago, Chile

    2011 - 2012

Formación de Capital Humano


1. Dr. Paula Jaramillo (2003-2007). “Estudio teórico de reactividad química en modelos orgánicos de carácter polar”. PhD in Physical Chemistry , UNAB-Chile. At present Dr. Jaramillo has a position at Universidad de Integración Latinoamericana, UNILA, Brasil.
2. Dr. Jorge A. Bessolo Muñoz. (2008-2012) “Desarrollo y aplicación de modelos de transferencia de carga y de electrones en el contexto de la teoría de funcionales de la densidad (DFT)”. PhD in Physical Chemistry , UNAB-Chile. At present Dr. Bessolo works in the Industry.
3. Dr. Al Mokhtar Lamsabhi (2005-2006), Posdoc Millennial Nucleus- Chile. At present Dr. Lamsabhi has a position at Universidad Autónoma de Madrid, Spain.
4. Dr. Diana Yepes (2014-2017), Fondecyt Fellow. Caracterización teórica del grado de sincronicidad/asincronicidad en reacciones de cicloadición.
5. Dr. Daniela Ortega U. (2012) Undergraduate Chemistry Program, UNAB-Chile. “Estudio de estereo- y regio-selectividad de dienos nucleofílicos no aromáticos en reacciones de Diels-Alder”. At present Daniela is graduate PhD in Chemistry, Pontificia Universidad Católica de Chile.
6. Darwin Burgos C. (2006) Undergraduate Chemistry Program,Universidad de Chile-Chile. “Exploración de los indices de reactividad global y local definidos en la teoria del funcional de la densidad como potenciales descriptores de la toxicidad de compuestos aromáticos”. El Dr. Burgos is PhD graduate at the Universidad de Chile, Chile.
7. Cristobal Fuentes Jerez (2018).Undergraduate Chemistry Program, UNAB-Chile. “Exploración del efecto sustituyente en la formación de enlaces C-C en reacciones 2-aza Diels-Alder ”.
8. Leandro Ayarde Henríquez. Title: “Identificación y caracterización de huellas topológicas en reacciones químicas.” Molecular Physical Chemistry Doctorate Program, Universidad Andrés Bello, 2020, en curso.



 

Article (138)

Perfluorobicyclo[2.2.0]hex-1(4)-ene as unique partner for Diels-Alder reactions with benzene: a density functional theory study
A molecular electron density theory study of the enhanced reactivity of aza aromatic compounds participating in Diels–Alder reactions
A molecular electron density theory study of the participation of tetrazines in aza-Diels-Alder reactions
Lithium Cation-Catalyzed Benzene Diels-Alder Reaction: Insights on the Molecular Mechanism Within the Molecular Electron Density Theory
Unveiling the Lewis Acid Catalyzed Diels-Alder Reactions Through the Molecular Electron Density Theory
A molecular electron density theory study of the insertion of CO into frustrated Lewis pair boron-amidines: a [4+1] cycloaddition reaction
Are one-step aromatic nucleophilic substitutions of non-activated benzenes concerted processes?
Effect of the exchange-correlation functional on the synchronicity/nonsynchronicity in bond formation in Diels-Alder reactions: a reaction force constant analysis
Unveiling the high reactivity of cyclohexynes in [3+2] cycloaddition reactions through the molecular electron density theory
A Molecular Electron Density Theory Study of the Competitiveness of Polar Diels-Alder and Polar Alder Ene Reactions
A Molecular Electron Density Theory Study of the Reactivity and Selectivities in [3+2] Cycloaddition Reactions of C,N-Dialkyl Nitrones with Ethylene Derivatives
A Molecular Electron Density Theory Study of the Role of the Copper Metalation of Azomethine Ylides in [3 + 2] Cycloaddition Reactions
Global and local reactivity descriptors based on quadratic and linear energy models for ?,?-unsaturated organic compounds
On the electron flow sequence driving the hydrometallation of acetylene by lithium hydride
Reaction Electronic Flux Perspective on the Mechanism of the Zimmerman Di-pi-methane Rearrangement
The Mysticism of Pericyclic Reactions: A Contemporary Rationalisation of Organic Reactivity Based on Electron Density Analysis
A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitrones with strained allenes
Effect of Lewis acid bulkiness on the stereoselectivity of Diels-Alder reactions between acyclic dienes and alpha,beta-enals
Electrophilic activation of CO2 in cycloaddition reactions towards a nucleophilic carbenoid intermediate: new defying insights from the molecular electron density theory.
How does the global electron density transfer diminish activation energies in polar cycloaddition reactions? A Molecular Electron Density Theory study
A new model for C-C bond formation processes derived from the Molecular Electron Density Theory in the study of the mechanism of [3+2] cycloaddition reactions of carbenoid nitrile ylides with electron-deficient ethylenes
An MEDT study of the carbenoid-type [3+2] cycloaddition reactions of nitrile ylides with electron-deficient chiral oxazolidinones
An MEDT study of the carbenoid-type [3+2] cycloaddition reactions of nitrile ylides with electron-deficient chiral oxazolidinones
Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity
Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity
Aromaticity in Pericyclic Transition State Structures? A Critical Rationalisation Based on the Topological Analysis of Electron Density
Electrophilic activation of CO2 in cycloaddition reactions towards a nucleophilic carbenoid intermediate: new defying insights from the Molecular Electron Density Theory
Intrinsic relative nucleophilicity of indoles
Understanding the [2n+2n] reaction mechanism between a carbenoid intermediate and CO2
Understanding the carbenoid-type reactivity of nitrile ylides in [3+2] cycloaddition reactions towards electron-deficient ethylenes: a molecular electron density theory study
A bonding evolution theory study of the mechanism of [3+2] cycloaddition reactions of nitrones with electron-deficient ethylenes
A computational and conceptual DFT study on the mechanism of hydrogen activation by novel frustrated Lewis pairs
A DFT Study of Inter- and Intramolecular Aryne Ene Reactions
A DFT study of the ionic [2+2] cycloaddition reactions of keteniminium cations with terminal acetylenes
A mechanistic study of the participation of azomethine ylides and carbonyl ylides in [3+2] cycloaddition reactions
Understanding the high reactivity of carbonyl compounds towards nucleophilic carbenoid intermediates generated from carbene isocyanides
Understanding the thermal dehydrochlorination reaction of 1-chlorohexane. Revealing the driving bonding pattern at the planar catalytic reaction center
A DFT analysis of the participation of zwitterionic TACs in polar [3+2] cycloaddition reactions
A quantum chemical topological analysis of the C-C bond formation in organic reactions involving cationic species
Average local ionization potential within the framework of the electron localization function
Complementarity of reaction force and electron localization function analyses of asynchronicity in bond formation in Diels-Alder reactions
The mechanism of ionic Diels-Alder reactions. A DFT study of the oxa-Povarov reaction
Understanding the polar mechanism of the ene reaction. A DFT study
Global and local reactivity indices for electrophilic/nucleophilic free radicals
Intrinsic Relative Scales of Electrophilicity and Nucleophilicity
Isoelectronic and isolobal O, CH2, CH3+ and BH3 as electron pairs; similarities between molecular and solid-state chemistry
On the nature of Parr functions to predict the most reactive sites along organic polar reactions
The reaction force constant as an indicator of synchronicity/nonsynchronicity in [4+2] cycloaddition processes
Theoretical investigation of the selectivity in intramolecular cyclizations of some 2'aEuro"aminochalcones to dihydroquinolin-8-ones and indolin-3-ones
Understanding C-C bond formation in polar reactions. An ELF analysis of the Friedel-Crafts reaction between indoles and nitroolefins
Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions
Understanding the regioselectivity in hetero Diels-Alder reactions. An ELF analysis of the reaction between nitrosoethylene and 1-vinylpyrrolidine
Why Do Five-Membered Heterocyclic Compounds Sometimes Not Participate in Polar Diels-Alder Reactions?
Intrinsic electronic reorganization energy in the electron transfer from substituted N,N-dimethylanilines to phthalimide N-oxyl radical
Origin of the synchronicity in bond formation in polar Diels-Alder reactions: an ELF analysis of the reaction between cyclopentadiene and tetracyanoethylene
Oxygenation of the phenylhalocarbenes. Are they spin-allowed or spin-forbidden reactions?
Understanding the Bond Formation in Hetero-Diels-Alder Reactions. An ELF Analysis of the Reaction of Nitroethylene with Dimethylvinylamine
Understanding the origin of the asynchronicity in bond-formation in polar cycloaddition reactions. A DFT study of the 1,3-dipolar cycloaddition reaction of carbonyl ylides with 1,2-benzoquinones
The nucleophilicity N index in organic chemistry
Theoretical Analysis of Substituted Diels - Alder Reagents to Determine the Polar or Non Polar Character of the Reaction
Global and local reactivity of N-heterocyclic carbenes with boron and phosphorus atoms: An analysis based on spin polarized density functional framework
Understanding the High Reactivity of the Azomethine Ylides in [3+2] Cycloaddition Reactions
Understanding the mechanism of non-polar Diels-Alder reactions. A comparative ELF analysis of concerted and stepwise diradical mechanisms
A Combined Experimental and Theoretical Study of the Polar [3+2] Cycloaddition of Electrophilically Activated Carbonyl Ylides with Aldehydes and Imines
A comparison between theoretical and experimental models of electrophilicity and nucleophilicity.
A condensed-to-atom nucleophilicity index. An application to the director effects on the electrophilic aromatic substitutions
An Analysis of the Regioselectivity of 1,3-Dipolar Cycloaddition Reactions of Benzonitrile N-Oxides Based on Global and Local Electrophilicity and Nucleophilicity Indices
Further relationships between theoretical and experimental models of electrophilicity and nucleophilicity
On the Nucleophilicity of Boryllithium Compounds. A Theoretical Study
Solvent Effects on Global Reactivity Properties for Neutral and Charged Systems Using the Sequential Monte Carlo Quantum Mechanics Model
The Mechanism of Double Proton Transfer in Dimers of Uracil and 2-Thiouracil-The Reaction Force Perspective
A further exploration of a nucleophilicity index based on the gas-phase ionization potentials
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
Chapter 9 The electrophilicity index in organic chemistry
Dual descriptors within the framework of spin-polarized density functional theory
Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study
Universal Mathematical Identities in Density Functional Theory=> results from three different spin-resolved representations
A comparative analysis of the electrophilicity of organic molecules between the computed IPs and EAs and the HOMO and LUMO energies
A theoretical scale for pericyclic and pseudopericyclic reactions
Global and local reactivity of simple substituted nitrenes and phosphinidenes within the spin-polarized density functional theory framework
Relationship between basicity and nucleophilicity
Understanding the Chemical Reactivity of Phenylhalocarbene Systems. An Analysis Based on the Spin-Polarized Density Functional Theory
Definition of a nucleophilicity scale
Electrophilicity and spin polarization of simple substituted silylenes
Hardness and softness kernels, and related indices in the spin polarized version of density functional theory
Nucleophilicity scale for n- and pi-nucleophiles
Philicity indices within the spin-polarized density-functional theory framework
pi-Strain-induced electrophilicity in small cycloalkynes: A DFT analysis of the polar cycloaddition of cyclopentyne towards enol ethers
Towards an intrinsic nucleofugality scale: The leaving group (LG) ability in CH(3)LG model system
A DFT analysis of the strain-induced regioselective[2+2]cycloaddition of benzyne possessing fused four-membered ring
Condensed-to-atoms electronic Fukui functions within the framework of spin-polarized density-functional theory
Do substituents make any contribution to the formation of systems where the electronic effects seem to be neutralized? The case of the indigo dye formation
Effect of electron-withdrawing substituents on the electrophilicity of carbonyl carbons
Empirical energy - Density relationships applied to the analysis of the basicity of strong organic superbases
Exploring two-state reactivity pathways in the cycloaddition reactions of triplet methylene
Relationship between local electrophilicity and rate coefficients for the hydrolysis of carbenium ions
A theoretical study on the regioselectivity of 1,3-dipolar cycloadditions using DFT-based reactivity indexes
On the reduction of 4-oxo-4H-benzopyran-3-carbaldehydes: Global and local electrophilicity patterns
On the reduction of 4-oxo-4H-benzopyran-3-carbaldehydes=> Global and local electrophilicity patternse
QUANTITATIVE REPRESENTATION OF REACTIVITY, SELECTIVITY AND SITE ACTIVATION CONCEPTS IN ORGANIC CHEMISTRY@
Reactivity of the carbon-carbon double bond towards nucleophilic additions. A DFT analysis
Relationship between superelectrophilicity and the electrophilicity index of isolated species
Electronic contributions to the sigma(p) parameter of the Hammett equation
Global and local electrophilicity patterns of diazonium ions and their reactivity toward pi-nucleophiles
Origin of the synchronicity on the transition structures of polar Diels-Alder reactions. Are these reactions [4+2] processes?
Quantitative characterization of the global electrophilicity pattern of some reagents involved in 1,3-dipolar cycloaddition reactions
Theoretical evaluation of the global and local electrophilicity patterns of singlet carbenes
Comparison between experimental and theoretical scales of electrophilicity based on reactivity indexes
Comparison between experimental and theoretical scales of electrophilicity in benzhydryl cations
Density functional theory study for the cycloaddition of 1,3-butadienes with dimethyl acetylenedicarboxylate. Polar stepwise vs concerted mechanisms
Quantitative characterization of the global electrophilicity power of common diene/dienophile pairs in Diels-Alder reactions
Quantitative characterization of the local electrophilicity of organic molecules. Understanding the regioselectivity on Diels-Alder reactions
Spin-philicity and spin-donicity as auxiliary concepts to quantify spin-catalysis phenomena
Theoretical study of the trans-N(2)H(2) -> cis-N(2)H(2) and F(2)S(2) -> FSSF reactions in gas and solution phases.
Ab initio SCF and DFT studies on solvent effects on intramolecular rearrangement reactions
Solvent effects on electrophilicity
Theoretical analysis of some substituted imine-enamine tautomerism
Theoretical study of the effect of the substituents on the gas phase acidity of alcohols and silanols
A semiquantitative description of electrostatics and polarization substituent effects: Gas-phase acid-base equilibria as test cases
Characterization of keto-enol tautomerism of acetyl derivatives from the analysis of energy, chemical potential, and hardness
Empirical energy-density relationships for the analysis of substituent effects in chemical reactivity
Global and local analysis of the gas-phase acidity of haloacetic acids
On the condensed Fukui function
A Direct Evaluation of Regional Fukui Functions in Molecules.
Basicity and Solvent Effects on Hydrogen Bonding in NR3···HCOOH (R = H, CH3) Model Systems
HSAB Analysis of Charge Transfer in the Gas Phase Acid-Base Equilibria of Alkyl- Substituted Alcohols
Non-Local (Pair Site) Reactivity from Second Order Static Density Response Function: Gas and Solution Phase Reactivity of the Acetaldehyde Enolate as a Test Case
Sites of Protonation of N2-substituted N1, N1-Dimethyl-N2-Formamidines from Regional Reactivity Indices
A Density Functional Theory of Analysis of the Gas and Solution Phase Isomerization Reactions of MCN, (M = H, Li, Na)
A Theoretical Analysis of the Gas Phase Protonation of Hydroxylamine, Methyl-derivatives and Aliphatic Amino Acids.
Hydrogen Bonding and Dissociation Effects on the Gas Phase Proton Transfer Reactions of Ozone
Theory of Non-local (Pair Site) Reactivity from Model Static-Density Response Functions
Relationship between Solvation Energy, Chemical Potential and Hardness Variations
Relationship between Electronic Chemical Potential and Proton Transfer Barriers.
Analysis of Gas Phase Proton Transfer Using Density Functional Theory. The H2O···HX (X= F, Cl, OH) System
Electrostatic and Non Electrostatic Contributions to Hydrogen Bonding and Proton Transfer in Solution Phase
Solvation Energies from the Linear Response Function of Density Functional Theory
A Density Functional Theory Formulation of the Reaction Field Model of Solvent Effects

Proyecto (20)

Development and exploration of chemical reactivity and bonding within the Bonding Evolution Theory (BET) framework=> towards new insights and understanding of chemical reaction mechanisms
Development of an Empirical Valence Bond Model for the Computer-Aided Design of Photon-activated enzyme Catalysts.
The E[E,v(r)] density functional theory representation as a basis for the development and exploration of chemical reactivity models along bond-breaking/bond-forming processes
Exploration and application of theoretical reactivity models for the description of electrophilicity and nucleophilicity
CARACTERIZACIÓN TEÓRICA DEL GRADO DE SINCRONICIDAD/ASINCRONICIDAD EN REACCIONES DE CICLOADICIÓN
NEW INSIGHTS FROM THEORETICALLY-DEFINED ELECTROPHILICITY AND NUCLEOPHILICITY DESCRIPTORS WITHIN THE CONTEXT OF DENSITY FUNCTIONAL THEORY
Núcleo Milenio de Procesos Químicos y Catálisis
Centro Interdisciplinario de Modelamiento Fisicoquimico (CIMFQ)
PHOTOPHYSICAL AND PHOTOCHEMICAL STUDY OF NEW ANTIHYPERTENSIVE DRUGS IN HOMOGENEOUS AND MICROHETEROGENEOUS SYSTEMS
CHEMICAL REACTIVITY WITHIN THE SPIN-POLARIZED DENSITY FUNCTIONAL THEORY=> NEW DEVELOPMENTS AND APPLICATIONS
CHEMICAL REACTIVITY WITHIN THE SPIN-POLARIZED DENSITY FUNCTIONAL THEORY=> NEW DEVELOPMENTS AND APPLICATIONS
TOWARDS THEORETICAL ELECTROPHILICITY AND NUCLEOPHILICITY REFERENCE SCALES WITHIN THE CONTEXT OF DENSITY FUNCTIONAL THEORY
DESARROLLO DE NUEVOS INDICES DE REACTIVIDAD EN TEORIA DE FUNCIONALES DE LA DENSIDAD CON POLARIZACION DE ESPIN. REACTIVIDAD Y SELECTIVIDAD EN SISTEMAS DE CAPA ABIERTA.
DESARROLLO DE NUEVOS INDICES DE REACTIVIDAD EN TEORIA DE FUNCIONALES DE LA DENSIDAD CON POLARIZACION DE ESPIN. REACTIVIDAD Y SELECTIVIDAD EN SISTEMAS DE CAPA ABIERTA.
DEVELOPMENT OF CHEMICAL REACTIVITY MODELS AND EXPLORATION OF THE CHEMICAL BOND WITHIN THE CONTEXT OF THE DENSITY FUNCTIONAL THEORY
DESARROLLO DE NUEVOS INDICES DE REACTIVIDAD EN TEORIA DE FUNCIONALES DE LA DENSIDAD CON POLARIZACION DE ESPIN. REACTIVIDAD Y SELECTIVIDAD EN SISTEMAS DE CAPA ABIERTA.
Núcleo Milenio de Mecánica Cuántica Aplicada y Química Computacional
EVALUACION TEORICA DEL PODER ELECTROFILICO GLOBAL Y LOCAL DE MOLECULAS ORGANICAS Y SU APLICACION EN REACTIVIDAD QUIMICA.
EVALUACION TEORICA DEL PODER ELECTROFILICO GLOBAL Y LOCAL DE MOLECULAS ORGANICAS Y SU APLICACION EN REACTIVIDAD QUIMICA.
RELACIONES ENERGIA-DENSIDAD EN REACTIVIDAD QUIMICA.

Review (5)

A comparison between theoretical and experimental models of electrophilicity and nucleophilicity
Solvent Effects on Global Reactivity Properties for Neutral and Charged Systems Using the Sequential Monte Carlo Quantum Mechanics Model
Understanding the reactivity of captodative ethylenes in polar cycloaddition reactions. A theoretical study
Universal mathematical identities in density functional theory: Results from three different spin-resolved representations
Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory
145
Patricia Perez

Full Professor

Ciencias Químicas

UNIVERSIDAD ANDRÉS BELLO

Santiago, Chile

48
EDUARDO CHAMORRO

Director Programa de Doctorado en Fisicoquímica Molecular

Departamento de Ciencias Químicas

UNIVERSIDAD ANDRES BELLO

Santiago, Chile

32
Renato Contreras

professor

Quimica

Universidad de Chile

Santiago, Chile

10
Alejandro Toro

PROFESOR TITULAR

Química Física

PONTIFICIA UNIVERSIDAD CATOLICA DE CHILE

Santiago, Chile

8
patricio fuentealba

Profesor Titular

Física

U. DE CHILE, FAC. CIENCIAS, DPTO. FISICA

Santiago, Chile

5
Pablo Jaque

Profesor Asociado

Química Orgánica y Fisicoquímica

Universidad de Chile

Santiago, Chile

1
Diego Cortés

Académico No Regular

Programa Institucional de Fomento a la Investigación, Desarrollo e Innovación

Universidad Tecnológica Metropolitana

Santiago, Chile

1
Bárbara Herrera

Profesor Asociado

PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE

Santiago, Chile

1
Rene Rojas

Professor

Chemistry

PONTIFICIA UNIVERSIDAD CATOLICA DE CHILE

Santiago, Chile

1
Ricardo Matute

Associate Professor

Centro Integrativo de Biología y Química Aplicada (CIBQA)

Universidad Bernardo O'Higgins

Santiago , Chile

1
Elizabeth Rincón

Académica Grado III

UNIVERSIDAD AUSTRAL DE CHILE

Valdivia, Chile

1
Jorge Martínez

Profesor asociado

de Ciencias Quimicas

Universidad Andres Bello

Santiago, Chile

1
Nery Villegas

Profesor Asistente

Universidad de Concepción

Universidad de Concepción

Concepción, Chile

1
William Tiznado

Full professor

Chemical Sciences

UNIVERSIDAD ANDRES BELLO

Santiago, Chile

1
Daniela Ortega

Académica e investigadora

Ciencias Químicas y Bíologicas

Universidad Bernardo O'Higgins

Santiago, Chile

1
Javier Oller

Investigador Postdoctoral

Universidad de Chile

Santiago de Chile, Chile

1
Esteban Vohringer-Martinez

Profesor Asociado

Físico-Química

FACULTAD DE CIENCIAS QUÍMICAS

Concepción, Chile