Search Results - "Sperger, Theresa"

E -Olefins through intramolecular radical relocation by Kapat, Ajoy, Sperger, Theresa, Guven, Sinem, Schoenebeck, Franziska

“…Full control over the selectivity of carbon-carbon double-bond migrations would enable access to stereochemically defined olefins that are central to the…”
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Computational Studies of Synthetically Relevant Homogeneous Organometallic Catalysis Involving Ni, Pd, Ir, and Rh: An Overview of Commonly Employed DFT Methods and Mechanistic Insights by Sperger, Theresa, Sanhueza, Italo A, Kalvet, Indrek, Schoenebeck, Franziska

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Computation and Experiment: A Powerful Combination to Understand and Predict Reactivities by Sperger, Theresa, Sanhueza, Italo A, Schoenebeck, Franziska

“…Computational chemistry has become an established tool for the study of the origins of chemical phenomena and examination of molecular properties. Because of…”
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A Next‐Generation Air‐Stable Palladium(I) Dimer Enables Olefin Migration and Selective C−C Coupling in Air by Kundu, Gourab, Sperger, Theresa, Rissanen, Kari, Schoenebeck, Franziska

“…We report a new air‐stable PdI dimer, [Pd(μ‐I)(PCy2tBu)]2, which triggers E‐selective olefin migration to enamides and styrene derivatives in the presence of…”
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Palladium(I) Dimer Enabled Extremely Rapid and Chemoselective Alkylation of Aryl Bromides over Triflates and Chlorides in Air by Kalvet, Indrek, Sperger, Theresa, Scattolin, Thomas, Magnin, Guillaume, Schoenebeck, Franziska

“…Disclosed herein is the first general chemo‐ and site‐selective alkylation of C−Br bonds in the presence of COTf, C−Cl and other potentially reactive…”
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Mechanistic insights on the Pd-catalyzed addition of C-X bonds across alkynes - a combined experimental and computational study by Sperger, Theresa, Le, Christine M, Lautens, Mark, Schoenebeck, Franziska

“…The Pd-catalyzed intramolecular addition of carbamoyl chlorides and aryl halides across alkynes is investigated by means of DFT calculations and mechanistic…”
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An Exclusively trans-Selective Chlorocarbamoylation of Alkynes Enabled by a Palladium/Phosphaadamantane Catalyst by Le, Christine M., Hou, Xiao, Sperger, Theresa, Schoenebeck, Franziska, Lautens, Mark

“…Pharmaceutically relevant methylene oxindoles are synthesized by a palladium(0)‐catalyzed intramolecular chlorocarbamoylation reaction of alkynes. A relatively…”
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Understanding the Unusual Reduction Mechanism of Pd(II) to Pd(I): Uncovering Hidden Species and Implications in Catalytic Cross-Coupling Reactions by Johansson Seechurn, Carin C. C, Sperger, Theresa, Scrase, Thomas G, Schoenebeck, Franziska, Colacot, Thomas J

“…The reduction of Pd­(II) intermediates to Pd(0) is a key elementary step in a vast number of Pd-catalyzed processes, ranging from cross-coupling, C–H…”
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Stereoselective Synthesis of Methylene Oxindoles via Palladium(II)-Catalyzed Intramolecular Cross-Coupling of Carbamoyl Chlorides by Le, Christine M, Sperger, Theresa, Fu, Rui, Hou, Xiao, Lim, Yong Hwan, Schoenebeck, Franziska, Lautens, Mark

“…We report a highly robust, general and stereoselective method for the synthesis of 3-(chloro­meth­yl­ene)­oxindoles from alkyne-tethered carbamoyl chlorides…”
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Computationally deciphering palladium-catalyzed reaction mechanisms by Sperger, Theresa, Fisher, Henry C., Schoenebeck, Franziska

“…Computational studies receive increased attention in the mechanistic exploration of transition metal catalyzed reactions. Especially in Pd catalysis, numerous…”
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Base‐Free Cross‐Couplings of Aryl Diazonium Salts in Methanol: PdII–Alkoxy as Reactivity‐Controlling Intermediate by Sanhueza, Italo A., Klauck, Felix J. R., Senol, Erdem, Keaveney, Sinead T., Sperger, Theresa, Schoenebeck, Franziska

“…Pd‐catalyzed cross‐coupling reactions of aryl diazonium salts are generally assumed to proceed via cationic PdII intermediates which in turn would be highly…”
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Post-Transition-State Dynamic Effects in the Transmetalation of Pd(II)‑F to Pd(II)-CF3 by Pu, Maoping, Nielsen, Christian D.-T., Senol, Erdem, Sperger, Theresa, Schoenebeck, Franziska

“…The observation of post-transition-state dynamic effects in the context of metal-based transformation is rare. To date, there has been no reported case of a…”
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Highly Efficient CSeCF3 Coupling of Aryl Iodides Enabled by an Air-Stable Dinuclear PdI Catalyst by Aufiero, Marialuisa, Sperger, Theresa, Tsang, Althea S.-K., Schoenebeck, Franziska

“…Building on our recent disclosure of catalysis at dinuclear PdI sites, we herein report the application of this concept to the realization of the first…”
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Catalysis with Palladium(I) Dimers by Fricke, Christoph, Sperger, Theresa, Mendel, Marvin, Schoenebeck, Franziska

“…Dinuclear PdI complexes have found widespread applications as diverse catalysts for a multitude of transformations. Initially their ability to function as…”
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Remote C−H alkylation and C−C bond cleavage enabled by an in situ generated palladacycle by Ye, Juntao, Shi, Zhihao, Sperger, Theresa, Yasukawa, Yoshifumi, Kingston, Cian, Schoenebeck, Franziska, Lautens, Mark

“…The direct and selective functionalization of C−H bonds of arenes is one of the most challenging yet valuable aims in organic synthesis. Despite notable recent…”
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Air-Stable Pd I Dimer Enabled Remote Functionalization: Access to Fluorinated 1,1-Diaryl Alkanes with Unprecedented Speed by Kundu, Gourab, Opincal, Filip, Sperger, Theresa, Schoenebeck, Franziska

“…While remote functionalization via chain walking has the potential to enable access to molecules via novel disconnections, such processes require relatively…”
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Air‐Stable PdI Dimer Enabled Remote Functionalization: Access to Fluorinated 1,1‐Diaryl Alkanes with Unprecedented Speed by Kundu, Gourab, Opincal, Filip, Sperger, Theresa, Schoenebeck, Franziska

“…While remote functionalization via chain walking has the potential to enable access to molecules via novel disconnections, such processes require relatively…”
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Highly Efficient C-SeCF3 Coupling of Aryl Iodides Enabled by an Air-Stable Dinuclear Pd(I) Catalyst by Aufiero, Marialuisa, Sperger, Theresa, Tsang, Althea S-K, Schoenebeck, Franziska

“…Building on our recent disclosure of catalysis at dinuclear Pd(I) sites, we herein report the application of this concept to the realization of the first…”
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Accelerated dinuclear palladium catalyst identification through unsupervised machine learning by Hueffel, Julian A, Sperger, Theresa, Funes-Ardoiz, Ignacio, Ward, Jas S, Rissanen, Kari, Schoenebeck, Franziska

“…Although machine learning bears enormous potential to accelerate developments in homogeneous catalysis, the frequent need for extensive experimental data can…”
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Air‐Stable PdI Dimer Enabled Remote Functionalization: Access to Fluorinated 1,1‐Diaryl Alkanes with Unprecedented Speed by Kundu, Gourab, Opincal, Filip, Sperger, Theresa, Schoenebeck, Franziska

“…While remote functionalization via chain walking has the potential to enable access to molecules via novel disconnections, such processes require relatively…”
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