Experimental–Computational Synergy for Selective Pd(II)-Catalyzed C–H Activation of Aryl and Alkyl Groups

DOI: 10.1021/acs.accounts.7b00440

Computational Studies on Pd-Catalyzed Functionalization of Csp2–H Bonds Using a 1,2,3-Triazole Directing Group: Cyclization versus Substitution

DOI: 10.1021/acs.joc.5b02087

DFT Studies on the Mechanism of the Rhodium(III)-Catalyzed C–H Activation of N-Phenoxyacetamide

DOI: 10.1021/acs.joc.5b01895

Mechanistic Understanding of the Divergent Reactivity of Cyclopropenes in Rh(III)-Catalyzed C–H Activation/Cycloaddition Reactions of N-Phenoxyacetamide and N-Pivaloxybenzamide

RhIII-Catalyzed C(sp3)[BOND]H Bond Activation by an External Base Metalation/Deprotonation Mechanism: A Theoretical Study

DOI: 10.1002/chem.201501539

Mechanistic Understanding of the Aryl-Dependent Ring Formations in Rh(III)-Catalyzed C–H Activation/Cycloaddition of Benzamides and Methylenecyclopropanes by DFT Calculations

DOI: 10.1021/acs.organomet.5b00317

Rhodium(III)-Catalyzed Hydrazine-Directed C–H Activation for Indole Synthesis: Mechanism and Role of Internal Oxidant Probed by DFT Studies

DOI: 10.1021/om501130c

Computational Mechanistic Study of Palladium(II)-Catalyzed Carboxyalkynylation of an Olefin Using an Iodine(III) Oxidant Reagent

DOI: 10.1021/om5011758

Experimental and computational studies on the mechanism of the Pd-catalyzed C(sp3)–H γ-arylation of amino acid derivatives assisted by the 2-pyridylsulfonyl group

10.1039/C4SC00848K

Mechanistic Insights into Carbonyl-Directed Rhodium-Catalyzed Hydroboration: ab Initio Study of a Cyclic γ,δ-Unsaturated Amide

Origins of Selective C(sp2)–H Activation Using Transition Metal Complexes with N,N-Bidentate Directing Groups: A Combined Theoretical–Experimental Study

Linear correlation between the C–H activation barrier and the C–Cu/C–H bond dissociation energy gap in Cu-promoted C–H activation of heteroarenes