Computational Chemistry

A unified mechanistic framework for DDQ-promoted transformation of electron-deficient alkenes: the addition-coupled electron transfer (ACET) perspective

First experimental measurement of the physical organic chemical property of ACET

Harnessing Alkaline-earth Metal Reactivity: Mechanistic Insights into Alkene and Alkyne Functionalization via Organomagnesium(II) and Organobarium(II) Catalysis

The missing part in main group catalysis

Enantioselective synthesis of bulky planar-chiral pillar[n]arenes through dynamic kinetic resolution

The precise synthesis of planar chiral pillar[n]arenes (PAs) faces significant challenges due to their inherent dynamic racemization induced by rapid molecular flipping. To address this issue and enhance conformational stability of these macrocycles, …

A Computational Research on Ag(I)-Catalyzed Cubane Rearrangement: Mechanism, Metal and Counteranion Effect, Ligand Engineering and Post-Transition State Desymmetrization

This is Silver.

Ambimodal Addition-Coupled Electron Transfer Mechanism in a Pb(IV)-Promoted Oxidative Dearomatization Reaction

Brand new chemistry in old reactions.

Mechanistic Basis for Oxoammonium Salt-Mediated Tertiary Alcohol Oxidative Transformation Decoded by Computations and Experiments

Revisiting an old mechanism.

Unveiling the Origin of Chemoselectivity of Bismacycles-Mediated C─H Arylation of Phenols: From Mechanism Concept to New Coupling Design

Ball's Bismuth versus Barton's Bismuth

The Potential Role of Addition Coupled Electron Transfer (ACET) in Single Atom Catalysis: The Hydrogen Transfer from Metalloporphyrin to Imine is an ACET

ACET is ubiquitous!

Formal Pericyclic-Coupled Electron Transfer: I. Stepwise Formal Diels-Alder Cycloaddition Enabled by Addition-Coupled Electron Transfer

Can pericyclic reaction couple with ET?

A Mechanistic Study on Gold(I)-Catalyzed Cyclization of Propargylic Amide: Revealing the Impact of Expanded-Ring N-Heterocyclic Carbenes

The role of expanded ring NHC