Mechanism and stereoselectivity of a [3 + 2] cycloaddition involving a glucosyl nitrone: a MEDT study

Mohamed Chellegui, Simplice Koudjina, Ines Salhi, Sofiane Benmetir, Raad Nasrullah Salih, Haydar A. Mohammad-Salim, Guy Y. S. Atohoun and Jesus Vicente de Julián-Ortiz

Org. Biomol. Chem., 2025, 23, 5016
DOI: 10.1039/D5OB00529A

Why is phenyl azide so unreactive in [3 + 2] cycloaddition reactions? Demystifying Sustmann's paradigmatic parabola

Luis R. Domingo, Mar Ríos-Gutiérrez and Patricia Pérez

Org. Chem. Front., 2023, 10, 5579
DOI: 10.1039/D3QO00811H

Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon–Carbon Bonds

Antonio Bonesana-Espinoza, José Manuel Guevara-Vela, Evelio Francisco, Tomás Rocha-Rinza and Ángel Martín Pendás

Molecules, 2025, 30, 4316
DOI: 10.3390/molecules30214316

A molecular electron density theory study of hydrogen bond catalysed polar Diels–Alder reactions of α,β-unsaturated carbonyl compounds

Luis R. Domingo, Patricia Pérez, Mar Ríos-Gutiérrez and M. José Aurell

Tetrahedron Chem, 2024, 10, 100064
DOI: 10.1016/j.tchem.2024.100064

The increased Diels–Alder reactivity of umpolung tropone: analysis of individual atoms and bonds using QTAIM and IQA along complete IRC paths

Wagner Eduardo Richter

J of Physical Organic Chem, 2024, 37
DOI: 10.1002/poc.4572

Schiff Bases Derived from Pyridoxal 5′-Phosphate and 2-X-Phenylamine (X = H, OH, SH): Substituent Effects on UV-Vis Spectra and Hydrolysis Kinetics

Maksim N. Zavalishin, Aleksei N. Kiselev and George A. Gamov

Molecules, 2024, 29, 3504
DOI: 10.3390/molecules29153504

Selectivity and molecular mechanism of the Au(III)-catalyzed [3+2] cycloaddition reaction between (Z)-C,N-diphenylnitrone and nitroethene in the light of the molecular electron density theory computational study

Aneta Wróblewska, Mikołaj Sadowski and Radomir Jasiński

Chem Heterocycl Comp, 2024, 60, 639
DOI: 10.1007/s10593-025-03387-7

Mechanistic insight on the addition of 2,2,2-trifluorodiazoethane to 3-trifluoromethyl-2H-thiete 1,1-dioxide

Radomir Jasiński

Chem Heterocycl Comp, 2025, 61, 366
DOI: 10.1007/s10593-025-03427-2

A Molecular Electron Density Theory Study of the Domino Reaction of N-Phenyl Iminoboranes with Benzaldehyde Yielding Fused Bicyclic Compounds

Luis R. Domingo, María José Aurell and Mar Ríos-Gutiérrez

Molecules, 2023, 28, 6211
DOI: 10.3390/molecules28176211

QM/MM hybrid simulation of enzyme-Mn synergistic catalysis for quinazolinones: computational determination of activation energy and transition state

Haotian Cao

Front. Chem., 2026, 14
DOI: 10.3389/fchem.2026.1792714

Metal–Ligand Cooperation in N–H Activation: Bridging Electron-Pushing Formalism and Energy Descriptors

Daniel Barrena-Espés, Victor Polo, Jorge Echeverría, Ángel Martín Pendás and Julen Munárriz

Inorg. Chem., 2025, 64, 21452
DOI: 10.1021/acs.inorgchem.5c03268