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Roles of Base in the Pd-Catalyzed Annulative Chlorophenylene Dimerization
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References needing attention
does not resolve to a known work10.1055/s-0029-121713
The 71 checked references that resolve
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C–H activation route to dibenzo[a,e]pentalenes: annulation of arylacetylenes promoted by PdCl2–AgOTf–o-chloranil
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Palladium(II)‐Catalyzed CH Activation/CC Cross‐Coupling Reactions: Versatility and Practicality
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resolves10.1126/science.aap9801
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resolves10.1038/srep33131
Palladium-catalyzed direct arylation and cyclization of o-iodobiaryls to a library of tetraphenylenes
resolves10.1002/anie.201803603
Bottom‐up Construction of π‐Extended Arenes by a Palladium‐Catalyzed Annulative Dimerization of <i>o</i>‐Iodobiaryl Compounds
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Annulative π-extension of indoles and pyrroles with diiodobiaryls by Pd catalysis: rapid synthesis of nitrogen-containing polycyclic aromatic compounds
resolves10.1002/anie.201707515
Palladium‐Catalyzed Synthesis of Heteroarene‐Fused Cyclooctatetraenes through Dehydrogenative Cyclodimerization
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Palladium-catalyzed, copper-mediated construction of benzene rings from the reactions of indoles with in situ generated enones
resolves10.1002/chem.201200188
Ruthenium‐Catalyzed Functionalization of Pyrroles and Indoles with Propargyl Alcohols
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Rhodium Enalcarbenoids: Direct Synthesis of Indoles by Rhodium(II)‐Catalyzed [4+2] Benzannulation of Pyrroles
resolves10.1021/acs.orglett.7b00684
Annulative π-Extension (APEX) of Heteroarenes with Dibenzosiloles and Dibenzogermoles by Palladium/<i>o</i>-Chloranil Catalysis
resolves10.1002/anie.201707486
Rapid Access to Nanographenes and Fused Heteroaromatics by Palladium‐Catalyzed Annulative π‐Extension Reaction of Unfunctionalized Aromatics with Diiodobiaryls
resolves10.1021/ar400080r
Computational Perspective on Pd-Catalyzed C–C Cross-Coupling Reaction Mechanisms
resolves10.1002/chem.201702331
Halide Abstraction Competes with Oxidative Addition in the Reactions of Aryl Halides with [Ni(PMe<sub>n</sub>Ph<sub>(3−<i>n</i>)</sub>)<sub>4</sub>]
resolves10.1039/C9DT03155C
The diverse mechanisms for the oxidative addition of C–Br bonds to Pd(PR
<sub>3</sub>
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<sub>3</sub>
)
<sub>2</sub>
complexes
resolves10.1063/1.448799
<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
resolves10.1063/1.448800
<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
resolves10.1103/PhysRevA.38.3098
Density-functional exchange-energy approximation with correct asymptotic behavior
resolves10.1103/PhysRevB.37.785
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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Energy-adjusted <i>a</i>
<i>b</i> <i>i</i>
<i>n</i>
<i>i</i>
<i>t</i>
<i>i</i>
<i>o</i> pseudopotentials for the first row transition elements
resolves10.1021/om060126q
Theoretical Evidence for Low-Ligated Palladium(0): [Pd−L] as the Active Species in Oxidative Addition Reactions
resolves10.1021/om0604932
Oxidative Addition of Aryl Chlorides to Monoligated Palladium(0): A DFT-SCRF Study
resolves10.1021/ja900798s
Effect of Ligand Steric Properties and Halide Identity on the Mechanism for Oxidative Addition of Haloarenes to Trialkylphosphine Pd(0) Complexes
resolves10.1002/anie.200461189
Monoligated Palladium Species as Catalysts in Cross‐Coupling Reactions
resolves10.1021/om050685h
Palladium Monophosphine Intermediates in Catalytic Cross-Coupling Reactions: A DFT Study
resolves10.1021/om060784a
DFT Studies on the Effect of the Nature of the Aryl Halide Y−C<sub>6</sub>H<sub>4</sub>−X on the Mechanism of Its Oxidative Addition to Pd<sup>0</sup>L versus Pd<sup>0</sup>L<sub>2</sub>
resolves10.1021/om701065f
Theoretical Study on Monoligated Pd-Catalyzed Cross-Coupling Reactions of Aryl Chlorides and Bromides
resolves10.1021/ja9077528
Ligand-Controlled Regioselectivity in Palladium-Catalyzed Cross Coupling Reactions
resolves10.1016/j.tet.2013.03.095
Oxidative addition transition states of Pd(0) complexes in polar solvent—a DFT study involving implicit and explicit solvation
resolves10.1039/C4DT01758G
Computed ligand effects on the oxidative addition of phenyl halides to phosphine supported palladium(0) catalysts
resolves10.1002/chem.201602735
Exploring the Oxidative‐Addition Pathways of Phenyl Chloride in the Presence of Pd<sup>II</sup> Abnormal N‐Heterocyclic Carbene Complexes: A DFT Study
resolves10.1021/acs.joc.8b02630
Computational Exploration of Mechanistic Avenues in C–H Activation Assisted Pd-Catalyzed Carbonylative Coupling
resolves10.1021/ja412770h
Non-innocent Additives in a Palladium(II)-Catalyzed C–H Bond Activation Reaction: Insights into Multimetallic Active Catalysts
resolves10.1021/ja5071174
Key Mechanistic Features of Ni-Catalyzed C–H/C–O Biaryl Coupling of Azoles and Naphthalen-2-yl Pivalates
resolves10.1246/cl.2010.1118
Overview of the Mechanistic Work on the Concerted Metallation–Deprotonation Pathway
resolves10.1021/cr100412j
Carboxylate-Assisted Transition-Metal-Catalyzed C−H Bond Functionalizations: Mechanism and Scope
resolves10.1021/ja0264091
Preparation of Benzyne Complexes of Group 10 Metals by Intramolecular Suzuki Coupling of<i>o</i><i>rtho</i>-Metalated Phenylboronic Esters: Molecular Structure of the First Benzyne-Palladium(0) Complex
resolves10.1021/acscatal.9b01412
Mechanism of the Palladium-Catalyzed C(sp<sup>3</sup>)–H Arylation of Aliphatic Amines: Unraveling the Crucial Role of Silver(I) Additives
resolves10.1021/acscatal.8b02281
How Does Palladium–Amino Acid Cooperative Catalysis Enable Regio- and Stereoselective C(sp<sup>3</sup>)–H Functionalization in Aldehydes and Ketones? A DFT Mechanistic Study
resolves10.1021/ja512374g
The Mechanism of a Ligand-Promoted C(sp<sup>3</sup>)–H Activation and Arylation Reaction via Palladium Catalysis: Theoretical Demonstration of a Pd(II)/Pd(IV) Redox Manifold
The 5 references without a DOI — listed, not checked
no DOI — not checkedPolycyclic Aromatic Hydrocarbons
no DOI — not checkedFrisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, M. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, revision D.01; Gaussian, Inc.: Wallingford, CT, 2009.
no DOI — not checkedWe were not able to locate a
transition state associated with this process but expect the barrier
to be small.
no DOI — not checkedWe have also investigated the
second C–Cl activation from INT3_Cs_P, in which
the phosphine ligand binds with palladium (compared to INT3_Cs in which no phosphine ligand). However, the activation barrier for
this pathwayis 5.4 kcal/mol higher than from INT3_Cs.
See Figure S8 in the Supporting Information for details.
no DOI — not checkedWe have also studied the
second
C–Cl activation from D2a_Cs (this complex comes
after phosphine ligand dissociation on C1_Cs) but the
activation barrier is 1.2 kcal/mol higher than that from D1_Cs (see Figure S9 in the Supporting Information).
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