Ambimodal Addition-Coupled Electron Transfer Mechanism in a Pb(IV)-Promoted Oxidative Dearomatization Reaction
Brand new chemistry in old reactions.
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
Formal Pericyclic-Coupled Electron Transfer: I. Stepwise Formal Diels-Alder Cycloaddition Enabled by Addition-Coupled Electron Transfer
Can pericyclic reaction couple with ET?
Boosting Palladium Catalyzed Aryl–Nitro Bond Activation Reaction by Understanding the Electronic, Electrostatic and Polarization Effect: A Computational Study from Basic Understanding to Ligand Design
Significantly accelerating the barrier of a cross coupling reaction by simple ligand design.
Partner effect in accelerating pincer-co catalyzed nitrile hydroboration reactions†
The Partner Strategy: tuning the catalytic behavior with an additive that reversibly binds the ligand during the catalytic cycle.
Nitrogen Heterocyclic Carbene (NHC) as a Versatile Oxygen Atom Acceptor that Abstracts Oxygen Atom from Aldehydes and CO2: A Computational Research
Teaching NHCs with new reactivities: generation of ylide from aldehyde & generation of carbon monoxide from carbon dioxide.
Hypervalent Iodine‐Mediated Styrene Hetero‐ and Homodimerization Initiation Proceeds with Two‐Electron Reductive Cleavage
Rather than sequential single‐electron transfer, the alkene dimerization catalyzed by a hypervalent iodine reagent is initialized by a …
The Decisive Role for Secondary Coordination Sphere Nucleophiles on Hydrogen Atom Transfer (HAT) Reactions: Does It Exist and What Is Its Origin?
Does the phenomenon suggested by Thomas Cundari et al really exist?
On the Performances of Density Functionals for Open Shell First-Row Transition Metal Compounds
A benchmark study on density functionals for open shell transition metal complexes.
Toward Thermodynamically Stable Triplet Carbenes
Some candidates for thermodynamically stable triplet carbenes were designed using DFT calculations.
Solvent Molecules Play a Role in an SNAr Reaction
Only with 62 explicit DMSO molecules can one explain the experimental observations in an SNAr reaction, although DMSO is not directly …
Computation Revealed Mechanistic Complexity of Low-Valent Cobalt-Catalyzed Markovnikov Hydrosilylation
We ultilized DFT calculations to find out the true active catalyst in the in-situ reduced Co-catalyzed hydrosilylation reaction, and …
