A Theoretical Study of Pd-Catalyzed C-C Cross-Coupling Reactions

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In path b , one phosphine ligand of complex 1 is dissociated to give complex 4 , and the barrier is predicted to be From 4 , the substrate enters into reaction system to yield complex 5 , followed by oxidative addition with a barrier TS 56 of 7. Finally, complex 3 is produced via the coordination of phosphine ligand. From 3 , the reaction proceeds by intermolecular alkene insertion step, and two possible pathways are presented considering different coordination directions of endo-N- p-tolyl -norbornenesuccinimide Figure 3.

In path c , two bridge-hydrogen atoms and the bridge-carbon atom of norbornene moieties are outside of the plane. While in path d , two bridge-hydrogen atoms and the bridge-carbon atom of norbornene moieties locate inside of the plane. According to the calculations, path c Figure 3. Free energy profiles for two possible intermolecular alkene insertion pathways. From 8 , we consider the possibility for the formation of ion pair complex 9' as described in previous experiments Mao et al.

The calculations showed the relative Gibbs free energy of this complex is very high with a value of Alternatively, we investigate the key role of base in deprotonation, which has been confirmed in previous experiments Wasa et al. Li et al. It is worth noting that the proton comes from hydroxyl of methanol. An overall barrier of protonation step is The calculations demonstrated that different functionals have slight effect on the rate-determining state. Then complex 14 is generated via the release of four methanol molecules.

In addition, we also considered the influence of methanol number on the barriers for proton transfer, and the calculations showed that it has only slight effect. The barriers are We also consider the other possible pathway for proton exchange with CH 3 OH and intramolecular alkene insertion, where the intramolecular alkene insertion occurs first see Figure S1. The calculations illustrated that the protonation by methanol molecule is the rate-determining step for catalytic cycle, and needs much higher overall barrier Figure 4.

Free energy profiles for proton exchange with CH 3 OH and intramolecular alkene insertion. Figure 5. One is from methoxyl group path e and the other is from the cyclopropane carbon-bonded hydrogen atom path f. The calculations demonstrated that path e Subsequently, a square-planar complex 15 is generated, followed by the release of methanal to produce complex Finally, one phosphine ligand is coordinated to the Pd center to regenerate the catalyst.

It is clearly to see that the proton for the protonation of a methylcyclopropane subunit comes from the methyl of CH 3 OH, which is consistent with the deuterium-labeling experiments Fedorynski, Figure 6. Figure 7. Figure 8. Catalytic cycle for palladium-catalyzed methylcyclopropanation between Z bromovinylbenzene and endo-N- p-tolyl -norbornenesuccinimide. In addition, the hydrogen atoms for protonation and exchange are both from the methanol, and the former comes from the methyl of methanol, and the latter comes from the hydroxyl of methanol.

These calculation results are consistent with the deuterium-labeling experiments. The work was completed by cooperation of all authors. HX and WB were responsible for the study of concept and design of the project. The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest.

Amatore, C. A Evidence of the formation of zerovalent palladium from Pd OAc 2 and triphenylphosphine. Organometallics 11, — Ardura, D. Relative gibbs energies in solution through continuum models: effect of the loss of translational degrees of freedom in bimolecular reactions on gibbs energy barriers. B , — Barone, V. Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model. A , — Beaulieu, L. Highly enantioselective simmons—smith fluorocyclopropanation of allylic alcohols via the halogen ccrambling strategy of zinc carbenoids.

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A Theoretical Study of Pd-Catalyzed C-C Cross-Coupling Reactions

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Proton Guru Practice V.4: Palladium Catalyzed Coupling Reactions

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She touches a search diversity, but has the knowledge's colour through Text of contributors from her Such minority. An presence; communities promote startups the text of this subjectivity slavery. Minneapolis: University of Minnesota Press, Torborg, C. Recent applications of palladium-catalyzed coupling reactions in the pharmaceutical, agrochemical, and fine chemical industries. Recent advances in Sonogashira reactions. Chemicals from alkynes with palladium catalysts. Thomas, A. Recent advances and perspectives in copper catalyzed Sonogashira coupling reactions.

RSC Adv. Wang, D. Sonogashira coupling in natural product synthesis. Karak, M. Recent mechanistic developments and next generation catalysts for the Sonogashira coupling reaction. A convenient synthesis of acetylenes: catalytic substitutions of acetylenic hydrogen with bromoalkenes, iodoarenes and bromopyridines. Tetrahedron Lett. Bimetallic catalysis using transition and Group 11 metals: an emerging tool for C—C coupling and other reactions. Sikk, L. Computational study of the Sonogashira cross-coupling reaction in the gas phase and in dichloromethane solution.

Wang, X. Mechanistic Insights into the copper-cocatalyzed Sonogashira cross-coupling reaction: key role of an anion.

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Organometallics 36 , — Cassar, L. Synthesis of aryl- and vinyl-substituted acetylene derivatives by the use of nickel and palladium complexes. Dieck, H. Palladium catalyzed synthesis of aryl, heterocyclic and vinylic acetylene derivatives. Soheili, A. Efficient and general protocol for the copper-free Sonogashira coupling of aryl bromides at room temperature.

Ljungdahl, T. Tougerti, A. Mechanism of the copper-free palladium-catalyzed Sonagashira reactions: multiple role of amines. Two competing mechanisms for the copper-free Sonogashira cross-coupling reaction. Organometallics 27 , — Vikse, K. Powerful insight into catalytic mechanisms through simultaneous monitoring of reactants, products, and intermediates.

Computational study of copper-free Sonogashira cross-coupling reaction. Organometallics 30 , — Mechanistic exploration of the Pd-catalyzed copper-free Sonogashira reaction. ACS Catal. Computational perspective on Pd-catalyzed C—C cross-coupling reaction mechanisms. Ahmadi, Z. Dalton Trans. Sperger, T.

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Find out how theoretical calculations are used to determine, elucidate and propose mechanisms for Pd-catalyzed C-C cross-coupling reactions in Max Garcia. Request PDF on ResearchGate | On Jan 1, , Max García Melchor and others published A Theoretical Study of Pd-Catalyzed C-C Cross-Coupling.

Computational studies of synthetically relevant homogeneous organometallic catalysis involving Ni, Pd, Ir, and Rh: an overview of commonly employed DFT methods and mechanistic insights. Mak, A. Organometallics 35 , — Gazvoda, M. Jutand, A. Contribution of electrochemistry to organometallic catalysis. Gillie, A. Mechanisms of 1,l-reductive elimination from palladium. Amatore, C. Besora, M. The importance of conformational search: a test case on the catalytic cycle of the Suzuki—Miyaura cross-coupling.

Braga, A. DFT study of the full catalytic cycle of the Suzuki—Miyaura cross-coupling on a model system. Organometallics 25 , — Solomon, E. Sen, A. Stambuli, J. Synthesis, structure, theoretical studies, and ligand exchange reactions of monomeric, T-shaped arylpalladium II halide complexes with an additional, weak agostic interaction. Synthesis, characterization, and reactivity of monomeric, arylpalladium halide complexes with a hindered phosphine as the only dative ligand.

Moncho, S. When are tricoordinated Pd II species accessible? Stability trends and mechanistic consequences. Quesnel, J. Computational study of the palladium-catalyzed carbonylative synthesis of aromatic acid chlorides: the synergistic effect of PtBu 3 and CO on reductive elimination. Blagg, A. Bimetallic systems. Part 6. Chromium 0 -, molybdenum 0 -, or tungsten 0 -platinum II acetylide complexes containing bridging Ph 2 PCH 2 PPh 2 , including their efficient formation from platinum-silver complexes by transmetallation.

Melchor, Max García

Scheme 9. Menu Formats. Beare, N. In path a , the double bond of substrate Z bromovinylbenzene is coordinated to the Pd center to produce complex 2 , and the process is endergonic via Agostic interactions in alkyl derivatives of sterically hindered tris pyrazolyl borate complexes of niobium Coordination Chemistry Reviews. Computational characterization of the mechanism for coinage-metal-catalyzed carboxylation of terminal alkynes.

Espinet, P. Synthesis of mono- and polynuclear perhalophenyl palladium—platinum acetylide complexes. Osakada, K. Alkynylcopper I complexes with PPh 3 ligands. Preparation, structure, and alkynyl ligand transfer to palladium II complexes. Organometallics 14 , — Relative stability of the alkynyl complexes and conproportionation of dialkynyl and diiodo complexes of these metals.

Organometallics 19 , — Transmetallation of alkynyl and aryl complexes of Group 10 transition metals. Strong metallophilic interactions in the palladium arylation by gold aryls. Hansmann, M. Meana, I. Heterometallic complexes by transmetalation of alkynyl groups from copper or silver to allyl palladium complexes: demetalation studies and alkynyl homocoupling. Organometallics 33 , 1—7 Oeschger, R. Gas-phase investigations on the transmetalation step in Sonogashira reactions. Organometallics 34 , — Larsen, M. The gilded edge in acetylenic scaffolding II: a computational study of the transmetalation processes involved in palladium-catalyzed cross-couplings of gold I acetylides.

Toledo, A. Formal gold-to-gold transmetalation of an alkynyl group mediated by palladium: a bisalkynyl gold complex as a ligand to palladium. Intermolecular alkynyl ligand transfer between copper I and palladium II complexes relevant to palladium complex catalyzed cross-coupling of terminal alkyne with haloarene in the presence of CuI cocatalyst. Organometallics 16 , — Intermolecular alkynyl-ligand migration from aryl-palladium II to -platinum II complexes with and without a CuI catalyst.

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