List of works - Luis R. Domingo

1,3-Dipolar cycloaddition of 1H-pyrazinium-3-olate and N1- and C-methyl substituted pyrazinium-3-olates with methyl acrylate: a density functional theory study

1,3-Dipolar cycloadditions of electrophilically activated benzonitrile N-oxides. Polar cycloaddition versus oxime formation

scientific article published on 01 December 2006

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 [3+2] cycloaddition reactions of an azomethine imine with N-vinyl pyrrole and N-vinyl tetrahydroindole

scientific article published on 20 October 2016

A DFT study of the [3 + 2] versus [4 + 2] cycloaddition reactions of 1,5,6-trimethylpyrazinium-3-olate with methyl methacrylate

scientific article

A DFT study of the domino inter

scientific article published on 01 February 2000

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

A DFT study of the mechanism of NHC catalysed annulation reactions involving α,β-unsaturated acyl azoliums and β-naphthol

scientific article published on 17 August 2016

A DFT study on the NHC catalysed Michael addition of enols to α,β-unsaturated acyl-azoliums. A base catalysed C-C bond-formation step

scientific article published on 01 February 2014

A Molecular Electron Density Theory Study of the Chemoselectivity, Regioselectivity, and Diastereofacial Selectivity in the Synthesis of an Anticancer Spiroisoxazoline derived from α-Santonin

scientific article published on 26 February 2019

A Molecular Electron Density Theory Study of the Competitiveness of Polar Diels⁻Alder and Polar Alder-ene Reactions

scientific article published on 31 July 2018

A Molecular Electron Density Theory Study of the Reactivity and Selectivities in [3 + 2] Cycloaddition Reactions of C,N-Dialkyl Nitrones with Ethylene Derivatives

scientific article

A Molecular Electron Density Theory Study of the Reactivity of Azomethine Imine in [3+2] Cycloaddition Reactions.

scientific article published on 6 May 2017

A Molecular Electron Density Theory Study of the Role of the Copper Metalation of Azomethine Ylides in [3 + 2] Cycloaddition Reactions

scientific article published on 13 August 2018

A Molecular Electron Density Theory Study of the Synthesis of Spirobipyrazolines through the Domino Reaction of Nitrilimines with Allenoates

scientific article published on 16 November 2019

A Theoretical Study of the Relationship between the Electrophilicity ω Index and Hammett Constant σp in [3+2] Cycloaddition Reactions of Aryl Azide/Alkyne Derivatives.

scientific article

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 combined experimental and theoretical study of the thermal cycloaddition of aryl azides with activated alkenes

scientific article published on 14 April 2011

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

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 study of the regio- and stereoselectivity of the 1,3-dipolar cycloaddition of C-methyl substituted pyrazinium-3-olates with methyl acrylate and methyl methacrylate

article published in 2013

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 ketenes.

scientific article published on 25 January 2017

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 enhanced reactivity of aza aromatic compounds participating in Diels-Alder reactions

scientific article published on 01 January 2020

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

A theoretical study of the reaction between cyclopentadiene and protonated imine derivatives: a shift from a concerted to a stepwise molecular mechanism

scientific article

Alkoxy-styryl DCDHF fluorophores

scientific article published on 17 May 2010

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

Analysis of mebendazole binding to its target biomolecule by laser flash photolysis

scientific article published on 9 December 2015

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

Better understanding of the ring-cleavage process of cyanocyclopropyl anionic derivatives. A theoretical study based on the electron localization function

scientific article published in January 2006

Chapter 9 The electrophilicity index in organic chemistry

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

Computational Assessment of 1,3-Dipolar Cycloaddition of Nitrile Oxides with Ethene and [60]Fullerene

Controlled rearrangement of lactam-tethered allenols with brominating reagents: a combined experimental and theoretical study on α- versus β-keto lactam formation.

scientific article published on 31 August 2011

DFT Study on the Cycloreversion of Thietane Radical Cations

scientific article published on 11 May 2011

DFT exploration of [3 + 2] cycloaddition reaction of 1H-phosphorinium-3-olate and 1-methylphosphorinium-3-olate with methyl methacrylate

scholarly article in RSC Advances, vol. 8 no. 48, 2018

DFT study of the molecular mechanism of Lewis acid induced [4 + 3] cycloadditions of 2-alkylacroleins with cyclopentadiene.

scientific article published in August 2009

DFT study on the molecular mechanism of the [4 + 2] cycloaddition between thiobenzophenone and arylalkenes via radical cations

scientific article published in May 2009

Deciphering the Mechanism of Silver Catalysis of “Click” Chemistry in Water by Combining Experimental and MEDT Studies

scientific article published in 2020

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

Density functional theory study of the cycloaddition reaction of furan derivatives with masked o-benzoquinones. Does the furan act as a dienophile in the cycloaddition reaction?

scientific article published in February 2002

Diastereomeric Differentiation in the Quenching of Excited States by Hydrogen Donors

scholarly article by Uwe Pischel et al published 6 June 2003 in Angewandte Chemie International Edition

Diels-Alderase Catalyzing the Cyclization Step in the Biosynthesis of Spinosyn A

scholarly article published 2015

Diels−Alder Reaction between Indoles and Cyclohexadienes Photocatalyzed by π,π* Aromatic Ketones

scientific article published in 2004

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

scientific article published in July 2003

Electronic fluxes during Diels-Alder reactions involving 1,2-benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory

scientific article published on 02 August 2012

Enhancing Reactivity of Carbonyl Compounds via Hydrogen-Bond Formation. A DFT Study of the Hetero-Diels−Alder Reaction between Butadiene Derivative and Acetone in Chloroform ⬇️

scientific article published on October 31, 2003

Experimental and theoretical (DFT) characterization of the excited states and N-centered radical species derived from 2-aminobenzimidazole, the core substructure of a family of bioactive compounds

scientific article

Experimental and theoretical studies on the mechanism of photochemical hydrogen transfer from 2-aminobenzimidazole to nπ* and ππ* aromatic ketones.

scientific article

Experimental and theoretical studies on the radical-cation-mediated imino-Diels-Alder reaction.

scientific article

Experimental and theoretical study of the [3 + 2] cycloaddition of carbonyl ylides with alkynes

scientific article published on 25 September 2012

Exploring two-state reaction pathways in the photodimerization of cyclohexadiene

scientific article published in March 2006

Geometrical effects on the intramolecular quenching of pi,pi* aromatic ketones by phenols and indoles.

scientific article

Highly diastereoselective one-pot synthesis of spiro[cyclopenta[a]indene-2,2'-indene]diones from 1-indanones and aromatic aldehydes

scientific article published on 01 April 2006

Intramolecular NH/pi complexes of 2-allylaniline derivatives in the ground and excited states

scientific article published in March 2005

Intrinsic relative nucleophilicity of indoles

Lewis acid-catalyzed [4 + 3] cycloaddition of 2-(trimethyl silyloxy)acrolein with furan. Insight on the nature of the mechanism from a DFT analysis

scientific article published on 01 October 2003

Mechanism of triplet photosensitized Diels-Alder Reaction between indoles and cyclohexadienes: theoretical support for an adiabatic pathway.

scientific article

Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry

scientific article published on 30 September 2016

Nature of the ring-closure process along the rearrangement of octa-1,3,5,7-tetraene to cycloocta-1,3,5-triene from the perspective of the electron localization function and catastrophe theory

scientific article published on 20 December 2011

New findings on the Diels-Alder reactions. An analysis based on the bonding evolution theory

scientific article published on 01 December 2006

New highly asymmetric Henry reaction catalyzed by Cu(II) and a C(1)-symmetric aminopyridine ligand, and its application to the synthesis of miconazole

scientific article published in January 2008

On the catalytic effect of water in the intramolecular Diels–Alder reaction of quinone systems: a theoretical study.

scientific article published on 20 November 2012

On the nature of organic electron density transfer complexes within molecular electron density theory

scientific article published on 20 June 2019

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

Oxetane ring enlargement through nucleophilic trapping of radical cations by acetonitrile.

scientific article published on 30 October 2012

Photogeneration and reactivity of 1,n-diphenyl-1,n-azabiradicals.

scientific article published in June 2006

Photogeneration of o-quinone methides from o-cycloalkenylphenols

scientific article

Photoreaction between 2-benzoylthiophene and phenol or indole

scientific article

Polar [3 + 2] cycloaddition of ketones with electrophilically activated carbonyl ylides. Synthesis of spirocyclic dioxolane indolinones

scientific article published on 3 July 2008

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

Quantitative characterization of group electrophilicity and nucleophilicity for intramolecular Diels–Alder reactions

scientific article published in 2010

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

Ring splitting of azetidin-2-ones via radical anions.

scientific article published in October 2012

Site-selectivity control in hetero-Diels-Alder reactions of methylidene derivatives of lawsone through modification of the reactive carbonyl group: an experimental and theoretical study

scientific article published on 01 January 2019

Stereoselective 1,3-dipolar cycloadditions of a chiral nitrone derived from erythrulose. An experimental and DFT theoretical study

scientific article published on 01 October 2000

Straightforward Regio- and Diastereoselective Synthesis, Molecular Structure, Intermolecular Interactions and Mechanistic Study of Spirooxindole-Engrafted Rhodanine Analogs

scientific article

Studies on the biosynthesis of paraherquamide A and VM99955. A theoretical study of intramolecular Diels-Alder cycloaddition.

scientific article published in April 2003

Synthesis and anti-Cancer Activity of a New Hybrid Based Spirooxindole-Pyrrolidine -Thiochromene Scaffolds via [3 + 2] Cycloaddition Reaction: Computational Investigation

scientific article published on 27 February 2022

Synthesis of densely functionalised 5-halogen-1,3-oxazin-2-ones by halogen-mediated regioselective cyclisation of N-Cbz-protected propargylic amines: a combined experimental and theoretical study.

scientific article published on 18 September 2013

Tautomerism in pyridazin-3(2H)-one: a theoretical study using implicit/explicit solvation models

scientific article published on 28 January 2014

The 1,3-dipolar cycloaddition of 1H-pyridinium-3-olate and 1-methylpyridinium-3-olate with methyl acrylate: a density functional theory study

The nucleophilicity N index in organic chemistry ⬇️

scientific article published on August 15, 2011

Theoretical Calculations on the Cycloreversion of Oxetane Radical Cations

scientific article published on 01 March 2005

Theoretical Study on the Molecular Mechanism of the Domino Cycloadditions between Dimethyl Acetylenedicarboxylate and Naphthaleno- and Anthracenofuranophane

scientific article published on 01 April 1999

Theoretical study on the molecular mechanism of the [5 + 2] vs. [4 + 2] cyclization mediated by Lewis acid in the quinone system

scientific article published on 29 October 2013

Theozyme for antibody aldolases. Characterization of the transition-state analogue

scientific article published in February 2003

Toward an understanding of the acceleration of Diels-Alder reactions by a pseudo-intramolecular process achieved by molecular recognition. A DFT study

scientific article published on 28 April 2007

Toward an understanding of the catalytic role of hydrogen-bond donor solvents in the hetero-Diels-Alder reaction between acetone and butadiene derivative

scientific article published on 01 November 2005

Toward an understanding of the mechanisms of the intramolecular

scientific article published on 01 September 2000

Toward an understanding of the selectivity in domino reactions. A DFT study of the reaction between acetylenedicarboxylic acid and 1, 3-Bis(2-furyl)propane

scientific article published on 01 June 2000

Toward an understanding of the unexpected regioselective hetero-Diels-Alder reactions of asymmetric tetrazines with electron-rich ethylenes: a DFT study

scientific article published on 01 April 2009

Triplet reactivity and regio-/stereoselectivity in the macrocyclization of diastereomeric ketoprofen-quencher conjugates via remote hydrogen abstractions

scientific article

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 local electrophilicity/nucleophilicity activation through a single reactivity difference index

scientific article published on 05 March 2012

Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology

scientific article published on 17 June 2008

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 cooperative NHC/LA catalysis for stereoselective annulation reactions with homoenolates. A DFT study

scientific article published on 15 August 2011

Understanding the domino reaction between 3-chloroindoles and methyl coumalate yielding carbazoles. A DFT study

scientific article published on 01 February 2015

Understanding the domino retro [3+2] cycloaddition/cyclization reaction of bicyclic isoxazolidines in the synthesis of spirocyclic alkaloids. A DFT study

scientific article published on 9 July 2014

Understanding the electronic reorganization along the nonpolar [3 + 2] cycloaddition reactions of carbonyl ylides

scientific article published on 15 December 2010

Understanding the formation of [3+2] and [2+4] cycloadducts in the Lewis acid catalysed reaction between methyl glyoxylate oxime and cyclopentadiene: a theoretical study

scholarly article in RSC Advances, vol. 3 no. 2, 2013

Understanding the high reactivity of triazolinediones in Diels-Alder reactions. A DFT study

scientific article published on 02 April 2014

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 mechanism of polar Diels-Alder reactions

scientific article published on 10 July 2009

Understanding the mechanism of stereoselective synthesis of cyclopentenes via N-heterocyclic carbene catalyzed reactions of enals with enones.

scientific article published on 26 August 2010

Understanding the mechanism of the intramolecular stetter reaction. A DFT study

scientific article published on 02 February 2012

Understanding the nature of the molecular mechanisms associated with the competitive Lewis acid catalyzed [4+2] and [4+3] cycloadditions between arylidenoxazolone systems and cyclopentadiene: a DFT analysis

scientific article published in October 2004

Understanding the participation of quadricyclane as nucleophile in polar [2sigma + 2sigma + 2pi] cycloadditions toward electrophilic pi molecules

scientific article

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 role of the trifluoromethyl group in reactivity and regioselectivity in [3+2] cycloaddition reactions of enol acetates with nitrones. A DFT study

scientific article published on 8 April 2015

Unusual regioselectivity in the opening of epoxides by carboxylic acid enediolates

scientific article published on 9 June 2008

Unveiling the Different Chemical Reactivity of Diphenyl Nitrilimine and Phenyl Nitrile Oxide in [3+2] Cycloaddition Reactions with (R)-Carvone through the Molecular Electron Density Theory

scientific article published on 28 February 2020

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

[3 + 2] Cycloadditions in Asymmetric Synthesis of Spirooxindole Hybrids Linked to Triazole and Ferrocene Units: X-ray Crystal Structure and MEDT Study of the Reaction Mechanism

List of works by Luis R. Domingo

1,3-Dipolar cycloaddition of 1H-pyrazinium-3-olate and N1- and C-methyl substituted pyrazinium-3-olates with methyl acrylate: a density functional theory study

1,3-Dipolar cycloadditions of electrophilically activated benzonitrile N-oxides. Polar cycloaddition versus oxime formation

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 [3+2] cycloaddition reactions of an azomethine imine with N-vinyl pyrrole and N-vinyl tetrahydroindole

A DFT study of the [3 + 2] versus [4 + 2] cycloaddition reactions of 1,5,6-trimethylpyrazinium-3-olate with methyl methacrylate

A DFT study of the domino inter

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

A DFT study of the mechanism of NHC catalysed annulation reactions involving α,β-unsaturated acyl azoliums and β-naphthol

A DFT study on the NHC catalysed Michael addition of enols to α,β-unsaturated acyl-azoliums. A base catalysed C-C bond-formation step

A Molecular Electron Density Theory Study of the Chemoselectivity, Regioselectivity, and Diastereofacial Selectivity in the Synthesis of an Anticancer Spiroisoxazoline derived from α-Santonin

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 Reactivity of Azomethine Imine in [3+2] Cycloaddition Reactions.

A Molecular Electron Density Theory Study of the Role of the Copper Metalation of Azomethine Ylides in [3 + 2] Cycloaddition Reactions

A Molecular Electron Density Theory Study of the Synthesis of Spirobipyrazolines through the Domino Reaction of Nitrilimines with Allenoates

A Theoretical Study of the Relationship between the Electrophilicity ω Index and Hammett Constant σp in [3+2] Cycloaddition Reactions of Aryl Azide/Alkyne Derivatives.

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

A combined experimental and theoretical study of the thermal cycloaddition of aryl azides with activated alkenes

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

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 study of the regio- and stereoselectivity of the 1,3-dipolar cycloaddition of C-methyl substituted pyrazinium-3-olates with methyl acrylate and methyl methacrylate

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 ketenes.

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 enhanced reactivity of aza aromatic compounds participating in Diels-Alder reactions

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

A theoretical study of the reaction between cyclopentadiene and protonated imine derivatives: a shift from a concerted to a stepwise molecular mechanism

Alkoxy-styryl DCDHF fluorophores

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

Analysis of mebendazole binding to its target biomolecule by laser flash photolysis

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

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

Better understanding of the ring-cleavage process of cyanocyclopropyl anionic derivatives. A theoretical study based on the electron localization function

Chapter 9 The electrophilicity index in organic chemistry

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

Computational Assessment of 1,3-Dipolar Cycloaddition of Nitrile Oxides with Ethene and [60]Fullerene

Controlled rearrangement of lactam-tethered allenols with brominating reagents: a combined experimental and theoretical study on α- versus β-keto lactam formation.

DFT Study on the Cycloreversion of Thietane Radical Cations

DFT exploration of [3 + 2] cycloaddition reaction of 1H-phosphorinium-3-olate and 1-methylphosphorinium-3-olate with methyl methacrylate

DFT study of the molecular mechanism of Lewis acid induced [4 + 3] cycloadditions of 2-alkylacroleins with cyclopentadiene.

DFT study on the molecular mechanism of the [4 + 2] cycloaddition between thiobenzophenone and arylalkenes via radical cations

Deciphering the Mechanism of Silver Catalysis of “Click” Chemistry in Water by Combining Experimental and MEDT Studies

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

Density functional theory study of the cycloaddition reaction of furan derivatives with masked o-benzoquinones. Does the furan act as a dienophile in the cycloaddition reaction?

Diastereomeric Differentiation in the Quenching of Excited States by Hydrogen Donors

Diels-Alderase Catalyzing the Cyclization Step in the Biosynthesis of Spinosyn A

Diels−Alder Reaction between Indoles and Cyclohexadienes Photocatalyzed by π,π* Aromatic Ketones

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

Electronic fluxes during Diels-Alder reactions involving 1,2-benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory

Enhancing Reactivity of Carbonyl Compounds via Hydrogen-Bond Formation. A DFT Study of the Hetero-Diels−Alder Reaction between Butadiene Derivative and Acetone in Chloroform ⬇️

Experimental and theoretical (DFT) characterization of the excited states and N-centered radical species derived from 2-aminobenzimidazole, the core substructure of a family of bioactive compounds

Experimental and theoretical studies on the mechanism of photochemical hydrogen transfer from 2-aminobenzimidazole to nπ* and ππ* aromatic ketones.

Experimental and theoretical studies on the radical-cation-mediated imino-Diels-Alder reaction.

Experimental and theoretical study of the [3 + 2] cycloaddition of carbonyl ylides with alkynes

Exploring two-state reaction pathways in the photodimerization of cyclohexadiene

Geometrical effects on the intramolecular quenching of pi,pi* aromatic ketones by phenols and indoles.

Highly diastereoselective one-pot synthesis of spiro[cyclopenta[a]indene-2,2'-indene]diones from 1-indanones and aromatic aldehydes

Intramolecular NH/pi complexes of 2-allylaniline derivatives in the ground and excited states

Intrinsic relative nucleophilicity of indoles

Lewis acid-catalyzed [4 + 3] cycloaddition of 2-(trimethyl silyloxy)acrolein with furan. Insight on the nature of the mechanism from a DFT analysis

Mechanism of triplet photosensitized Diels-Alder Reaction between indoles and cyclohexadienes: theoretical support for an adiabatic pathway.

Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry

Nature of the ring-closure process along the rearrangement of octa-1,3,5,7-tetraene to cycloocta-1,3,5-triene from the perspective of the electron localization function and catastrophe theory

New findings on the Diels-Alder reactions. An analysis based on the bonding evolution theory

New highly asymmetric Henry reaction catalyzed by Cu(II) and a C(1)-symmetric aminopyridine ligand, and its application to the synthesis of miconazole

On the catalytic effect of water in the intramolecular Diels–Alder reaction of quinone systems: a theoretical study.

On the nature of organic electron density transfer complexes within molecular electron density theory

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

Oxetane ring enlargement through nucleophilic trapping of radical cations by acetonitrile.

Photogeneration and reactivity of 1,n-diphenyl-1,n-azabiradicals.

Photogeneration of o-quinone methides from o-cycloalkenylphenols

Photoreaction between 2-benzoylthiophene and phenol or indole