List of works - Patricia Pérez

A DFT Study of Inter- and Intramolecular Aryne Ene Reactions

A DFT analysis of the participation of zwitterionic TACs in polar [3+2] cycloaddition reactions

article published in 2014

A DFT study of the ionic [2+2] cycloaddition reactions of keteniminium cations with terminal acetylenes

A combined experimental and theoretical study of the polar [3 + 2] cycloaddition of electrophilically activated carbonyl ylides with aldehydes and imines

scientific article published in March 2009

A comparative analysis of the electrophilicity of organic molecules between the computed IPs and EAs and the HOMO and LUMO energies

A comparison between theoretical and experimental models of electrophilicity and nucleophilicity

A computational and conceptual DFT study on the mechanism of hydrogen activation by novel frustrated Lewis pairs

scientific article published on April 2015

A condensed-to-atom nucleophilicity index. An application to the director effects on the electrophilic aromatic substitutions

A density functional theory formulation of the reaction field model of solvent effects

article published in 1995

A further exploration of a nucleophilicity index based on the gas-phase ionization potentials

A mechanistic study of the participation of azomethine ylides and carbonyl ylides in [3+2] cycloaddition reactions

A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitrones with strained allenes

scholarly article in RSC Advances, vol. 7 no. 43, 2017

A molecular electron density theory study of the insertion of CO into frustrated Lewis pair boron-amidines: a [4 + 1] cycloaddition reaction

scientific article published on 01 June 2019

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

A quantum chemical topological analysis of the C-C bond formation in organic reactions involving cationic species

scientific article published on 5 June 2014

An Analysis of the Regioselectivity of 1,3-Dipolar Cycloaddition Reactions of BenzonitrileN-Oxides Based on Global and Local Electrophilicity and Nucleophilicity Indices

An MEDT study of the carbenoid-type [3 + 2] cycloaddition reactions of nitrile ylides with electron-deficient chiral oxazolidinones

scientific article published on 18 October 2016

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

scientific article published on 28 March 2008

Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity

scientific article

Are one-step aromatic nucleophilic substitutions of non-activated benzenes concerted processes?

scientific article published on 27 August 2019

Chapter 9 The electrophilicity index in organic chemistry

Comparison between Experimental and Theoretical Scales of Electrophilicity Based on Reactivity Indexes

Comparison between experimental and theoretical scales of electrophilicity in benzhydryl cations

scientific article published in July 2002

Complementarity of reaction force and electron localization function analyses of asynchronicity in bond formation in Diels–Alder reactions

scientific article published on 03 March 2014

Definition of a Nucleophilicity Scale

scientific article published on 01 July 2006

Density Functional Theory Study for the Cycloaddition of 1,3-Butadienes with Dimethyl Acetylenedicarboxylate. Polar Stepwise vs Concerted Mechanisms

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

Dual descriptors within the framework of spin-polarized density functional theory

scientific article published on 01 August 2008

Effect of the exchange-correlation functional on the synchronicity/nonsynchronicity in bond formation in Diels-Alder reactions: a reaction force constant analysis

scientific article published on 01 April 2019

Electronic contributions to the sigma(p) parameter of the Hammett equation

scientific article published in July 2003

Empirical Energy−Density Relationships Applied to the Analysis of the Basicity of Strong Organic Superbases

scientific article published on 01 November 2005

Exploring Two-State Reactivity Pathways in the Cycloaddition Reactions of Triplet Methylene

scientific article published on 01 May 2005

Further relationships between theoretical and experimental models of electrophilicity and nucleophilicity

Global and Local Electrophilicity Patterns of Diazonium Ions and Their Reactivity toward π-Nucleophiles

scientific article published on 01 July 2003

Global and local reactivity indices for electrophilic/nucleophilic free radicals

scientific article

Global and local reactivity of N-heterocyclic carbenes with boron and phosphorus atoms: An analysis based on spin polarized density functional framework

article published in 2010

Global and local reactivity of simple substituted nitrenes and phosphinidenes within the spin-polarized density functional theory framework

Intrinsic Relative Scales of Electrophilicity and Nucleophilicity

scientific article published on 14 March 2013

Intrinsic electronic reorganization energy in the electron transfer from substituted N,N-dimethylanilines to phthalimide N-oxyl radical

Intrinsic relative nucleophilicity of indoles

Isoelectronic and isolobal O, CH2, CH3+ and BH3 as electron pairs; similarities between molecular and solid-state chemistry

Isoelectronic and isolobal O, CH2, CH3+and BH3as electron pairs; similarities between molecular and solid-state chemistry

Nucleophilicity scale for n- and π-nucleophiles

On the Nucleophilicity of Boryllithium Compounds. A Theoretical Study

scientific article published on 01 June 2009

On the nature of Parr functions to predict the most reactive sites along organic polar reactions

Origin of the synchronicity in bond formation in polar Diels–Alder reactions: an ELF analysis of the reaction between cyclopentadiene and tetracyanoethylene

scientific article published on 01 May 2012

Oxygenation of the phenylhalocarbenes. Are they spin-allowed or spin-forbidden reactions?

scientific article published on 27 November 2011

Philicity indices within the spin-polarized density-functional theory framework

scientific article published on 01 January 2006

Quantitative Characterization of the Local Electrophilicity of Organic Molecules. Understanding the Regioselectivity on Diels−Alder Reactions

Quantitative characterization of the global electrophilicity pattern of some reagents involved in 1,3-dipolar cycloaddition reactions

Quantitative characterization of the global electrophilicity power of common diene/dienophile pairs in Diels–Alder reactions

Reactivity of the carbon–carbon double bond towards nucleophilic additions. A DFT analysis

article

Relationship between Superelectrophilicity and the Electrophilicity Index of Isolated Species

scientific article published on 01 July 2004

Relationship between basicity and nucleophilicity

article published in 2007

Solvent Effects on Electrophilicity

scientific article published on 01 June 2001

Solvent Effects on Global Reactivity Properties for Neutral and Charged Systems Using the Sequential Monte Carlo Quantum Mechanics Model

scientific article published on 01 April 2009

Spin-Philicity and Spin-Donicity as Auxiliary Concepts To Quantify Spin-Catalysis Phenomena

The mechanism of double proton transfer in dimers of uracil and 2-thiouracil--the reaction force perspective.

scientific article

The nucleophilicity N index in organic chemistry ⬇️

scientific article published on August 15, 2011

The reaction force constant as an indicator of synchronicity/nonsynchronicity in [4+2] cycloaddition processes

scientific article published in May 2013

Theoretical Analysis of Substituted Diels - Alder Reagents to Determine the Polar or Non Polar Character of the Reaction

Theoretical Evaluation of the Global and Local Electrophilicity Patterns of Singlet Carbenes

Theoretical analysis of some substituted imine-enamine tautomerism

Theoretical investigation of the selectivity in intramolecular cyclizations of some 2’–aminochalcones to dihydroquinolin–8–ones and indolin–3–ones

scientific article published on 08 June 2013

Understanding C–C bond formation in polar reactions. An ELF analysis of the Friedel–Crafts reaction between indoles and nitroolefins

scholarly article in RSC Advances, vol. 3 no. 20, 2013

Understanding the Bond Formation in Hetero-Diels-Alder Reactions. An ELF Analysis of the Reaction of Nitroethylene with Dimethylvinylamine

Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study†

scientific article published on 17 May 2008

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

Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory

Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions

scholarly article in RSC Advances, vol. 3 no. 5, 2013

Understanding the mechanism of non-polar Diels–Alder reactions. A comparative ELF analysis of concerted and stepwise diradical mechanisms ⬇️

scientific article published on October 22, 2010

Understanding the polar mechanism of the ene reaction. A DFT study

scientific article published on 01 October 2014

Understanding the regioselectivity in hetero Diels–Alder reactions. An ELF analysis of the reaction between nitrosoethylene and 1-vinylpyrrolidine

Understanding the thermal dehydrochlorination reaction of 1-chlorohexane. Revealing the driving bonding pattern at the planar catalytic reaction center

scholarly article in RSC Advances, vol. 5 no. 77, 2015

Unveiling the high reactivity of cyclohexynes in [3 + 2] cycloaddition reactions through the molecular electron density theory

scientific article published on 01 January 2019

Why Do Five-Membered Heterocyclic Compounds Sometimes Not Participate in Polar Diels–Alder Reactions?

scientific article published on 21 February 2013

List of works by Patricia Pérez

A DFT Study of Inter- and Intramolecular Aryne Ene Reactions

A DFT analysis of the participation of zwitterionic TACs in polar [3+2] cycloaddition reactions

A DFT study of the ionic [2+2] cycloaddition reactions of keteniminium cations with terminal acetylenes

A combined experimental and theoretical study of the polar [3 + 2] cycloaddition of electrophilically activated carbonyl ylides with aldehydes and imines

A comparative analysis of the electrophilicity of organic molecules between the computed IPs and EAs and the HOMO and LUMO energies

A comparison between theoretical and experimental models of electrophilicity and nucleophilicity

A computational and conceptual DFT study on the mechanism of hydrogen activation by novel frustrated Lewis pairs

A condensed-to-atom nucleophilicity index. An application to the director effects on the electrophilic aromatic substitutions

A density functional theory formulation of the reaction field model of solvent effects

A further exploration of a nucleophilicity index based on the gas-phase ionization potentials

A mechanistic study of the participation of azomethine ylides and carbonyl ylides in [3+2] cycloaddition reactions

A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitrones with strained allenes

A molecular electron density theory study of the insertion of CO into frustrated Lewis pair boron-amidines: a [4 + 1] cycloaddition reaction

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

A quantum chemical topological analysis of the C-C bond formation in organic reactions involving cationic species

An Analysis of the Regioselectivity of 1,3-Dipolar Cycloaddition Reactions of BenzonitrileN-Oxides Based on Global and Local Electrophilicity and Nucleophilicity Indices

An MEDT study of the carbenoid-type [3 + 2] cycloaddition reactions of nitrile ylides with electron-deficient chiral oxazolidinones

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

Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity

Are one-step aromatic nucleophilic substitutions of non-activated benzenes concerted processes?

Chapter 9 The electrophilicity index in organic chemistry

Comparison between Experimental and Theoretical Scales of Electrophilicity Based on Reactivity Indexes

Comparison between experimental and theoretical scales of electrophilicity in benzhydryl cations

Complementarity of reaction force and electron localization function analyses of asynchronicity in bond formation in Diels–Alder reactions

Definition of a Nucleophilicity Scale

Density Functional Theory Study for the Cycloaddition of 1,3-Butadienes with Dimethyl Acetylenedicarboxylate. Polar Stepwise vs Concerted Mechanisms

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

Dual descriptors within the framework of spin-polarized density functional theory

Effect of the exchange-correlation functional on the synchronicity/nonsynchronicity in bond formation in Diels-Alder reactions: a reaction force constant analysis

Electronic contributions to the sigma(p) parameter of the Hammett equation

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

Further relationships between theoretical and experimental models of electrophilicity and nucleophilicity

Global and Local Electrophilicity Patterns of Diazonium Ions and Their Reactivity toward π-Nucleophiles

Global and local reactivity indices for electrophilic/nucleophilic free radicals

Global and local reactivity of N-heterocyclic carbenes with boron and phosphorus atoms: An analysis based on spin polarized density functional framework

Global and local reactivity of simple substituted nitrenes and phosphinidenes within the spin-polarized density functional theory framework

Intrinsic Relative Scales of Electrophilicity and Nucleophilicity

Intrinsic electronic reorganization energy in the electron transfer from substituted N,N-dimethylanilines to phthalimide N-oxyl radical

Intrinsic relative nucleophilicity of indoles

Isoelectronic and isolobal O, CH2, CH3+ and BH3 as electron pairs; similarities between molecular and solid-state chemistry

Isoelectronic and isolobal O, CH2, CH3+and BH3as electron pairs; similarities between molecular and solid-state chemistry

Nucleophilicity scale for n- and π-nucleophiles

On the Nucleophilicity of Boryllithium Compounds. A Theoretical Study

On the nature of Parr functions to predict the most reactive sites along organic polar reactions

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?

Philicity indices within the spin-polarized density-functional theory framework

Quantitative Characterization of the Local Electrophilicity of Organic Molecules. Understanding the Regioselectivity on Diels−Alder Reactions

Quantitative characterization of the global electrophilicity pattern of some reagents involved in 1,3-dipolar cycloaddition reactions

Quantitative characterization of the global electrophilicity power of common diene/dienophile pairs in Diels–Alder reactions

Reactivity of the carbon–carbon double bond towards nucleophilic additions. A DFT analysis

Relationship between Superelectrophilicity and the Electrophilicity Index of Isolated Species

Relationship between basicity and nucleophilicity

Solvent Effects on Electrophilicity

Solvent Effects on Global Reactivity Properties for Neutral and Charged Systems Using the Sequential Monte Carlo Quantum Mechanics Model

Spin-Philicity and Spin-Donicity as Auxiliary Concepts To Quantify Spin-Catalysis Phenomena

The mechanism of double proton transfer in dimers of uracil and 2-thiouracil--the reaction force perspective.

The nucleophilicity N index in organic chemistry ⬇️

The reaction force constant as an indicator of synchronicity/nonsynchronicity in [4+2] cycloaddition processes

Theoretical Analysis of Substituted Diels - Alder Reagents to Determine the Polar or Non Polar Character of the Reaction

Theoretical Evaluation of the Global and Local Electrophilicity Patterns of Singlet Carbenes

Theoretical analysis of some substituted imine-enamine tautomerism

Theoretical investigation of the selectivity in intramolecular cyclizations of some 2’–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 Bond Formation in Hetero-Diels-Alder Reactions. An ELF Analysis of the Reaction of Nitroethylene with Dimethylvinylamine

Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study†

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

Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory

Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions

Understanding the mechanism of non-polar Diels–Alder reactions. A comparative ELF analysis of concerted and stepwise diradical mechanisms ⬇️

Understanding the polar mechanism of the ene reaction. A DFT study

Understanding the regioselectivity in hetero Diels–Alder reactions. An ELF analysis of the reaction between nitrosoethylene and 1-vinylpyrrolidine

Understanding the thermal dehydrochlorination reaction of 1-chlorohexane. Revealing the driving bonding pattern at the planar catalytic reaction center

Unveiling the high reactivity of cyclohexynes in [3 + 2] cycloaddition reactions through the molecular electron density theory

Why Do Five-Membered Heterocyclic Compounds Sometimes Not Participate in Polar Diels–Alder Reactions?

π-Strain-Induced Electrophilicity in Small Cycloalkynes: A DFT Analysis of the Polar Cycloaddition of Cyclopentyne towards Enol Ethers