List of works - Eduardo Chamorro

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

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

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

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

scientific article published on 27 August 2019

Borazine: to be or not to be aromatic

Comparison among Four Different Ways to Condense the Fukui Function

scientific article published on 01 April 2005

Condensation of Frontier Molecular Orbital Fukui Functions

Condensed-to-atoms electronic Fukui functions within the framework of spin-polarized density-functional theory

scientific article published in September 2005

Dual Emission of a Novel (P,N) ReI Complex: A Computational and Experimental Study on [P,N-{(C6H5)2(C5H4N)P}Re(CO)3Br]

article

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

scientific article published on 01 August 2008

Electron probability distribution in AIM and ELF basins

scientific article published on 01 March 2003

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

scientific article published on 01 November 2005

Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory

scientific article

Further relationships between theoretical and experimental models of electrophilicity and nucleophilicity

Generalized nuclear Fukui functions in the framework of spin-polarized density-functional theory

scientific article

Global and local chemical reactivities of mutagen X and simple derivatives

scientific article published on 6 March 2013

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

Hardness and softness reactivity kernels within the spin-polarized density-functional theory

scientific article published on 01 October 2005

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

Introduction to celebrating Latin American talent in chemistry

scientific article published in 2021

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

Local reactivity index as descriptor of benzene adsorption in cluster models of exchanged zeolite-Y

Local reactivity index defined through the density of states describes the basicity of alkaline-exchanged zeolites

article by Juan C. Santos et al published 8 March 2002 in Journal of Chemical Physics

Mechanisms for homogeneous and heterogeneous formation of methane during the carbon–hydrogen reaction over zigzag edge sites

scholarly article in Carbon, vol. 102, June 2016

Nature of Bonding in the Cyclization Reactions of (2-Ethynylphenyl)triazene and 2-Ethynylstyrene

scientific article published on 01 May 2005

Nature of Bonding in the Thermal Cyclization of (Z)-1,2,4,6-Heptatetraene and Its Heterosubstituted Analogues

article published in 2004

Nuclear Fukui functions from nonintegral electron number calculations

On the electron flow sequence driving the hydrometallation of acetylene by lithium hydride

On the intrinsic reactivity index for electrophilicity/nucleophilicity responses

scientific article published on 21 February 2015

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

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

scientific article published on 01 January 2006

Reaction Electronic Flux Perspective on the Mechanism of the Zimmerman Di-π-methane Rearrangement

scientific article published on 14 March 2018

Reply to “Comment on the ‘Nature of Bonding in the Thermal Cyclization of (Z)-1,2,4,6-Heptatetraene and Its Heterosubstituted Analogues'”

Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in Ring Closures of Radicals

scientific article published on 01 January 2007

Structural and photophysical properties of [(CO)3(phen)Re(μ-Br)Re(phen)(CO)3]+[(CO)3Re(μ-Br)3Re(CO)3]−: Where does its luminescence come from?

article

The Bonding Nature of Some Simple Sigmatropic Transition States from the Topological Analysis of the Electron Localization Function

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

Theoretical Study of Intramolecular Proton Transfer Reactions in Some Thiooxalic Acid Derivatives

Theoretical Study of the Thermolysis Reaction of Ethyl β-Hydroxycarboxylates in the Gas Phase

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

Theoretical structural and vibrational study of 5-trifluoromethyluracil. A comparison with uracil

article

Theoretical study of the gas-phase decomposition of neutral α-amino acid ethyl esters. Part 1-The elimination ofN,N-dimethylglycine ethyl ester and ethyl 1-piperidineacetate

Theoretical study of the gas-phase decomposition of neutral α-amino acid ethyl esters. Part 2-Elimination of ethyl picolinate and ethyl 1-methylpipecolinate

Theoretical study of the surface reactivity of alkaline earth oxides: local density of states evaluation of the local softness

scientific article published in January 2008

Theoretical study of the thermolysis reaction of β-hydroxynitriles in the gas phase

Topological analysis of the electron localization function applied to the study of the [1,3] sigmatropic shift of fluorine in 3-fluorpropene

Understanding the Highly Varying pKa of Arylamines. A Perspective from the Average Local Ionization Condensed-to-Atom Framework

scientific article published on 06 July 2015

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 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 thermal [1s,5s] hydrogen shift isomerization of ocimene

scientific article published on 06 August 2014

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

Universal mathematical identities in density functional theory: results from three different spin-resolved representations

scientific article published in May 2008

Unraveling the sequence of the electronic flow along the water-assisted ring-opening reaction in mutagen MX

Variation of the Electrophilicity Index along the Reaction Path

scientific article published on 01 September 2003

List of works by Eduardo Chamorro

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

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

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

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

Borazine: to be or not to be aromatic

Comparison among Four Different Ways to Condense the Fukui Function

Condensation of Frontier Molecular Orbital Fukui Functions

Condensed-to-atoms electronic Fukui functions within the framework of spin-polarized density-functional theory

Dual Emission of a Novel (P,N) ReI Complex: A Computational and Experimental Study on [P,N-{(C6H5)2(C5H4N)P}Re(CO)3Br]

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

Electron probability distribution in AIM and ELF basins

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

Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory

Further relationships between theoretical and experimental models of electrophilicity and nucleophilicity

Generalized nuclear Fukui functions in the framework of spin-polarized density-functional theory

Global and local chemical reactivities of mutagen X and simple derivatives

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

Hardness and softness reactivity kernels within the spin-polarized density-functional theory

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

Introduction to celebrating Latin American talent in chemistry

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

Local reactivity index as descriptor of benzene adsorption in cluster models of exchanged zeolite-Y

Local reactivity index defined through the density of states describes the basicity of alkaline-exchanged zeolites

Mechanisms for homogeneous and heterogeneous formation of methane during the carbon–hydrogen reaction over zigzag edge sites

Nature of Bonding in the Cyclization Reactions of (2-Ethynylphenyl)triazene and 2-Ethynylstyrene

Nature of Bonding in the Thermal Cyclization of (Z)-1,2,4,6-Heptatetraene and Its Heterosubstituted Analogues

Nuclear Fukui functions from nonintegral electron number calculations

On the electron flow sequence driving the hydrometallation of acetylene by lithium hydride

On the intrinsic reactivity index for electrophilicity/nucleophilicity responses

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

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

Reaction Electronic Flux Perspective on the Mechanism of the Zimmerman Di-π-methane Rearrangement

Reply to “Comment on the ‘Nature of Bonding in the Thermal Cyclization of (Z)-1,2,4,6-Heptatetraene and Its Heterosubstituted Analogues'”

Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in Ring Closures of Radicals

Structural and photophysical properties of [(CO)3(phen)Re(μ-Br)Re(phen)(CO)3]+[(CO)3Re(μ-Br)3Re(CO)3]−: Where does its luminescence come from?

The Bonding Nature of Some Simple Sigmatropic Transition States from the Topological Analysis of the Electron Localization Function

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

Theoretical Study of Intramolecular Proton Transfer Reactions in Some Thiooxalic Acid Derivatives

Theoretical Study of the Thermolysis Reaction of Ethyl β-Hydroxycarboxylates in the Gas Phase

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

Theoretical structural and vibrational study of 5-trifluoromethyluracil. A comparison with uracil

Theoretical study of the gas-phase decomposition of neutral α-amino acid ethyl esters. Part 1-The elimination ofN,N-dimethylglycine ethyl ester and ethyl 1-piperidineacetate

Theoretical study of the gas-phase decomposition of neutral α-amino acid ethyl esters. Part 2-Elimination of ethyl picolinate and ethyl 1-methylpipecolinate

Theoretical study of the surface reactivity of alkaline earth oxides: local density of states evaluation of the local softness

Theoretical study of the thermolysis reaction of β-hydroxynitriles in the gas phase

Topological analysis of the electron localization function applied to the study of the [1,3] sigmatropic shift of fluorine in 3-fluorpropene

Understanding the Highly Varying pKa of Arylamines. A Perspective from the Average Local Ionization Condensed-to-Atom Framework

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

Understanding the thermal [1s,5s] hydrogen shift isomerization of ocimene

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

Universal mathematical identities in density functional theory: results from three different spin-resolved representations

Unraveling the sequence of the electronic flow along the water-assisted ring-opening reaction in mutagen MX

Variation of the Electrophilicity Index along the Reaction Path