Transition Metal Catalyzed CarbonCarbon Bond Formation: The Key of Homogeneous Catalysis

Ananikov, Valentine P.; Musaev, Djamaladdin G.; Morokuma, Keiji

doi:10.1002/9783527621965.ch6

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Chemical Applications Of Nmr Spectroscopy In Native Ils Systems1

Introduction1

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2010

2017

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Cited by 4 publications

(2 citation statements)

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“…The stoichiometric reaction was a model of the catalytic cycle involving alkyne insertion into the metal−hydrogen bond and C−C reductive elimination. The role of NMR monitoring for studying the last C−C bond-forming step, which is of primary importance in transition metal catalysis, proved an important one.…”

Section: Chemical Applications Of Nmr Spectroscopy In Native Ils Systemsmentioning

confidence: 99%

Characterization of Molecular Systems and Monitoring of Chemical Reactions in Ionic Liquids by Nuclear Magnetic Resonance Spectroscopy

Ananikov

2010

Chem. Rev.

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Section: Chemical Applications Of Nmr Spectroscopy In Native Ils Systemsmentioning

confidence: 99%

Characterization of Molecular Systems and Monitoring of Chemical Reactions in Ionic Liquids by Nuclear Magnetic Resonance Spectroscopy

Ananikov

2010

Chem. Rev.

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“…A reductive elimination (RE) process is required in order for a full catalytic cycle to be completed in addition to the OA and TM steps, but it is less studied in depth computationally because this step continues very easily . A concerted mechanism was the most probable mechanism for this step.…”

Section: Introductionmentioning

confidence: 99%

Computational Studies of Versatile Heterogeneous Palladium-Catalyzed Suzuki, Heck, and Sonogashira Coupling Reactions

Veerakumar

Thanasekaran

et al. 2017

ACS Sustainable Chem. Eng.

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This perspective focuses on the mechanistic insights and complexity, which are difficult to acquire from pure experimental techniques, of the computational studies of Pd-catalyzed Suzuki, Heck, and Sonogashira carbon–carbon bond-forming reactions. These reactions consist of three fundamental steps including oxidative addition (OA), transmetalation (TM), and reductive elimination (RE) for the generation of carbon–carbon bonds from the bond-forming reactions of aryl halides (R1X) and organometallic species (R2M). Computational studies of these coupling reactions allow us to understand specific reaction pathways in the analysis of OA (resolving the linkage between coordination number and selectivity in Suzuki reaction), TM (the function of the base in the Suzuki reaction and various mechanistic options in the Sonogashira reaction), and RE (way of efficient β-hydride elimination in the Heck reaction). In addition, the reaction pathways and complexities in the full catalytic cycle of each reaction along with the future perspective are also discussed.

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Homogeneous Computational Catalysis: The Mechanism for Cross-Coupling and Other C-C Bond Formation Processes

Gourlaouen

Braga

Ujaque

et al. 2012

NATO Science for Peace and Security Series B: Physics and Biophysics

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Transition Metal Catalyzed CarbonCarbon Bond Formation: The Key of Homogeneous Catalysis

Cited by 4 publications

References 108 publications

Characterization of Molecular Systems and Monitoring of Chemical Reactions in Ionic Liquids by Nuclear Magnetic Resonance Spectroscopy

Characterization of Molecular Systems and Monitoring of Chemical Reactions in Ionic Liquids by Nuclear Magnetic Resonance Spectroscopy

Computational Studies of Versatile Heterogeneous Palladium-Catalyzed Suzuki, Heck, and Sonogashira Coupling Reactions

Homogeneous Computational Catalysis: The Mechanism for Cross-Coupling and Other C-C Bond Formation Processes

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