Unraveling polar Diels–Alder reactions with conceptual DFT analysis and the distortion/interaction model

Why Do Cycloaddition Reactions Involving C60Prefer [6,6] over [5,6] Bonds?

(2013) Israel Fernández et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

(2013) Luis R. Domingo et al.   JOURNAL OF ORGANIC CHEMISTRY

A DFT Study of the [3 + 2] versus [4 + 2] Cycloaddition Reactions of 1,5,6-Trimethylpyrazinium-3-olate with Methyl Methacrylate

(2013) Luis R. Domingo et al.   JOURNAL OF ORGANIC CHEMISTRY

Type-I Dyotropic Reactions: Understanding Trends in Barriers

(2012) Israel Fernández et al.   CHEMISTRY-A EUROPEAN JOURNAL

Recent Applications of Levoglucosenone as Chiral Synthon

(2012) Ariel M. Sarotti et al.   CURRENT ORGANIC SYNTHESIS

Beyond Frontier Molecular Orbital Theory: A Systematic Electron Transfer Model (ETM) for Polar Bimolecular Organic Reactions

(2012) Katharine J. Cahill et al.   JOURNAL OF ORGANIC CHEMISTRY

Alkene Distortion Energies and Torsional Effects Control Reactivities, and Stereoselectivities of Azide Cycloadditions to Norbornene and Substituted Norbornenes

(2012) Steven A. Lopez et al.   JOURNAL OF ORGANIC CHEMISTRY

Stepwise Diels–Alder: More than Just an Oddity? A Computational Mechanistic Study

(2012) Mats Linder et al.   JOURNAL OF ORGANIC CHEMISTRY

1,3-Dipolar Cycloaddition Reactions of Azomethine Ylides with a Cellulose-Derived Chiral Enone. A Novel Route for Organocatalysts Development

(2012) Ariel M. Sarotti et al.   ORGANIC LETTERS

Dynamics, transition states, and timing of bond formation in Diels-Alder reactions

(2012) K. Black et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

(2012) Luis R. Domingo et al.   RSC Advances

Experimental Diels-Alder Reactivities of Cycloalkenones and Cyclic Dienes Explained through Transition-State Distortion Energies

(2011) Robert S. Paton et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Alder-ene reaction: Aromaticity and activation-strain analysis

(2011) Israel Fernández et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Aromaticity and Activation Strain Analysis of [3 + 2] Cycloaddition Reactions between Group 14 Heteroallenes and Triple Bonds

(2011) Israel Fernández et al.   JOURNAL OF ORGANIC CHEMISTRY

Assessing the halogen effect in Diels–Alder reactions involving chiral α-halo enones. A combined experimental and DFT computational approach

(2011) Ariel M. Sarotti et al.   TETRAHEDRON LETTERS

DFT calculations induced a regiochemical outcome revision of the Diels–Alder reaction between levoglucosenone and isoprene

(2011) Ariel M. Sarotti et al.   TETRAHEDRON LETTERS

A facile microwave-assisted Diels–Alder reaction of vinylboronates

(2010) Ariel M. Sarotti et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

The activation strain model of chemical reactivity

(2010) Willem-Jan van Zeist et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Double Group Transfer Reactions: Role of Activation Strain and Aromaticity in Reaction Barriers

(2009) Israel Fernández et al.   CHEMISTRY-A EUROPEAN JOURNAL

Diels−Alder Exo Selectivity in Terminal-Substituted Dienes and Dienophiles: Experimental Discoveries and Computational Explanations

(2009) Yu-hong Lam et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Transition State Distortion Energies Correlate with Activation Energies of 1,4-Dihydrogenations and Diels−Alder Cycloadditions of Aromatic Molecules

(2009) Amy E. Hayden et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reactivity and Regioselectivity in 1,3-Dipolar Cycloadditions of Azides to Strained Alkynes and Alkenes: A Computational Study

(2009) Franziska Schoenebeck et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Understanding the mechanism of polar Diels–Alder reactions

(2009) Luis R. Domingo et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Understanding the Participation of Quadricyclane as Nucleophile in Polar [2σ + 2σ + 2π] Cycloadditions toward Electrophilic π Molecules

(2008) Luis R. Domingo et al.   JOURNAL OF ORGANIC CHEMISTRY

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

(2008) Luis R. Domingo et al.   JOURNAL OF ORGANIC CHEMISTRY

Nucleophilicity and Leaving-Group Ability in Frontside and Backside SN2 Reactions

(2008) A. Patrícia Bento et al.   JOURNAL OF ORGANIC CHEMISTRY

Theory of 1,3-Dipolar Cycloadditions: Distortion/Interaction and Frontier Molecular Orbital Models

(2008) Daniel H. Ess et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Transition States of Strain-Promoted Metal-Free Click Chemistry:  1,3-Dipolar Cycloadditions of Phenyl Azide and Cyclooctynes

(2008) Daniel H. Ess et al.   ORGANIC LETTERS