Elucidating the origin of selectivity of [3 + 2]-cycloaddition reactions between thioketone and carbohydrate-derived nitrones by the DFT

Mechanism and Diastereoselectivity of [3+3] Cycloaddition between Enol Diazoacetate and Azomethine Imine Catalyzed by Dirhodium Tetracarboxylate: A Theoretical Study

(2018) Yan Zhang et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

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

(2018) Luis R. Domingo et al.   JOURNAL OF ORGANIC CHEMISTRY

Unravelling the Mysteries of [3+2] Cycloaddition Reactions

(2018) Mar Ríos-Gutiérez et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

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

(2018) Luis R. Domingo et al.   JOURNAL OF ORGANIC CHEMISTRY

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

(2017) Mar Ríos-Gutiérrez et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

How Dirhodium Catalyst Controls the Enantioselectivity of [3 + 2]-Cycloaddition between Nitrone and Vinyldiazoacetate: A Density Functional Theory Study

(2016) Xin Yang et al.   JOURNAL OF ORGANIC CHEMISTRY

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

(2016) Luis Domingo et al.   MOLECULES

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

(2016) Luis Domingo   MOLECULES

Stereoselective 1,3-dipolar cycloadditions of thioketones to carbohydrate-derived nitrones

(2016) Grzegorz Mlostoń et al.   TETRAHEDRON-ASYMMETRY

Understanding Bond Formation in Polar One-Step Reactions. Topological Analyses of the Reaction between Nitrones and Lithium Ynolates

(2015) David Roca-López et al.   JOURNAL OF ORGANIC CHEMISTRY

A new C–C bond formation model based on the quantum chemical topology of electron density

(2014) Luis R. Domingo   RSC Advances

1,3-Dipolar cycloadditions of new 2,5-bifunctionalized five-membered cyclic nitrones

(2012) Marian Buchlovič et al.   TETRAHEDRON

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

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

Pericyclic Cascade with Chirality Transfer: Reaction Pathway and Origin of Enantioselectivity of the Hetero-Claisen Approach to Oxindoles

(2011) Nihan Çelebi-Ölçüm et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

(2011) Raphael F. Ribeiro et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Understanding the kinetic solvent effects on the 1,3-dipolar cycloaddition of benzonitrile N-oxide: a DFT study

(2011) W. Benchouk et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Computational assessment of 1,3-dipolar cycloadditions to graphene

(2010) Yang Cao et al.   JOURNAL OF MATERIALS CHEMISTRY

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Density Functionals with Broad Applicability in Chemistry

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

Predictions of Substituent Effects in Thermal Azide 1,3-Dipolar Cycloadditions:  Implications for Dynamic Combinatorial (Reversible) and Click (Irreversible) Chemistry

(2008) Gavin O. Jones et al.   JOURNAL OF ORGANIC CHEMISTRY

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