Accurate modelling of Pd(0) + PhX oxidative addition kinetics.
about
Transmetallation versus β-hydride elimination: the role of 1,4-benzoquinone in chelation-controlled arylation reactions with arylboronic acids.Investigating the nature of palladium chain-walking in the enantioselective redox-relay Heck reaction of alkenyl alcoholsSuzuki-Miyaura cross-coupling of aryl carbamates and sulfamates: experimental and computational studies.Origins of stereoselectivities of dihydroxylations of cis-bicyclo[3.3.0]octenesOrigins of stereoselectivities in chiral phosphoric acid catalyzed allylborations and propargylations of aldehydesExperiment and computation: a combined approach to study the reactivity of palladium complexes in oxidation states 0 to IV.Mechanistic insights on the Pd-catalyzed addition of C-X bonds across alkynes - a combined experimental and computational study.Site-selective Suzuki-Miyaura coupling of heteroaryl halides - understanding the trends for pharmaceutically important classes.Parameterization of phosphine ligands reveals mechanistic pathways and predicts reaction outcomes.Computational Study of the Palladium-Catalyzed Carbonylative Synthesis of Aromatic Acid Chlorides: The Synergistic Effect of PtBu3 and CO on Reductive Elimination.Organometallic reactivity: the role of metal-ligand bond energies from a computational perspective.How can theory predict the selectivity of palladium-catalyzed cross-coupling of pristine aromatic molecules?Competing Pathways in O-Arylations with Diaryliodonium Salts: Mechanistic Insights.Oxidative addition to palladium(0) diphosphine complexes: observations of mechanistic complexity with iodobenzene as reactant.Palladium monophosphine Pd(PPh3): is it really accessible in solution?Viable pathways for the oxidative addition of iodobenzene to palladium(0)-triphenylphosphine-carbonyl complexes: a theoretical study.Exploring the Oxidative-Addition Pathways of Phenyl Chloride in the Presence of Pd(II) Abnormal N-Heterocyclic Carbene Complexes: A DFT Study.Computed ligand effects on the oxidative addition of phenyl halides to phosphine supported palladium(0) catalysts.Quantitative DFT modeling of product concentration in organometallic reactions: Cu-mediated pentafluoroethylation of benzoic acid chlorides as a case study.Platinum(0)-mediated C-O bond activation of ethers via an SN2 mechanism.N-O bond cleavage mechanism(s) in nitrous oxide reductase.Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: Exploring density functionals methods and molecular models.Mechanistic Insights into Palladium-Catalyzed Silylation of Aryl Iodides with Hydrosilanes through a DFT Study.Correlating DFT-calculated energy barriers to experiments in nonheme octahedral Fe(IV)O species.Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction.tBu or not tBu?Comparison of the photochemistry of organometallic N-heterocyclic carbene and phosphine complexes of manganese.Multiple reaction pathways operating in the mechanism of vinylogous Mannich-type reaction activated by a water molecule.The Transmetalation Process in Suzuki-Miyaura Reactions: Calculations Indicate Lower Barrier via Boronate IntermediateOn the role of anionic ligands in the site-selectivity of oxidative C–H functionalization reactions of arenesDFT Study on the Oxidative Addition of 4-Substituted Iodobenzenes on Pd(0)-Phosphine Complexes
P2860
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P2860
Accurate modelling of Pd(0) + PhX oxidative addition kinetics.
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年学术文章
@wuu
2010年学术文章
@zh
2010年学术文章
@zh-cn
2010年学术文章
@zh-hans
2010年学术文章
@zh-my
2010年学术文章
@zh-sg
2010年學術文章
@yue
2010年學術文章
@zh-hant
name
Accurate modelling of Pd
@nl
Accurate modelling of Pd(0) + PhX oxidative addition kinetics.
@en
type
label
Accurate modelling of Pd
@nl
Accurate modelling of Pd(0) + PhX oxidative addition kinetics.
@en
prefLabel
Accurate modelling of Pd
@nl
Accurate modelling of Pd(0) + PhX oxidative addition kinetics.
@en
P50
P356
P1433
P1476
Accurate modelling of Pd(0) + PhX oxidative addition kinetics.
@en
P304
10833-10836
P356
10.1039/C0DT00778A
P407
P577
2010-10-20T00:00:00Z