Search Results - "Derat, Étienne"

Complexes of Borane and N-Heterocyclic Carbenes: A New Class of Radical Hydrogen Atom Donor by Ueng, Shau-Hua, Makhlouf Brahmi, Malika, Derat, Étienne, Fensterbank, Louis, Lacôte, Emmanuel, Malacria, Max, Curran, Dennis P

“…Calculations suggest that complexes of borane with N-heterocyclic carbenes (NHC) have B−H bond dissocation energies more then 20 kcal/mol less than free…”
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Silicates as Latent Alkyl Radical Precursors: Visible-Light Photocatalytic Oxidation of Hypervalent Bis-Catecholato Silicon Compounds by Corcé, Vincent, Chamoreau, Lise-Marie, Derat, Etienne, Goddard, Jean-Philippe, Ollivier, Cyril, Fensterbank, Louis

“…This works introduces hypervalent bis‐catecholato silicon compounds as versatile sources of alkyl radicals upon visible‐light photocatalysis. Using…”
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Redox-ligand sustains controlled generation of CF3 radicals by well-defined copper complex by Jacquet, Jérémy, Blanchard, Sébastien, Derat, Etienne, Desage-El Murr, Marine, Fensterbank, Louis

“…A well-defined copper complex bearing iminosemiquinone ligands performs single electron reduction of an electrophilic CF3+ source into CF˙3 radicals. This…”
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Expeditious Synthesis of Phenanthridines from Benzylamines via Dual Palladium Catalysis by Maestri, Giovanni, Larraufie, Marie-Hélène, Derat, Étienne, Ollivier, Cyril, Fensterbank, Louis, Lacôte, Emmanuel, Malacria, Max

“…A method for the synthesis of phenanthridines from benzylamines and aryl iodides which uses a dual palladium-catalyzed process is developed. The domino…”
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C–H Activation/Functionalization Catalyzed by Simple, Well-Defined Low-Valent Cobalt Complexes by Fallon, Brendan J, Derat, Etienne, Amatore, Muriel, Aubert, Corinne, Chemla, Fabrice, Ferreira, Franck, Perez-Luna, Alejandro, Petit, Marc

“…A facile C–H activation and functionalization of aromatic imines is presented using low-valent cobalt catalysts. Using Co­(PMe3)4 as catalyst we have developed…”
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Of the Ortho Effect in Palladium/Norbornene-Catalyzed Reactions: A Theoretical Investigation by Maestri, Giovanni, Motti, Elena, Della Ca’, Nicola, Malacria, Max, Derat, Etienne, Catellani, Marta

“…Mechanistic questions concerning palladium and norbornene catalyzed aryl–aryl coupling reactions are treated in this paper: how aryl halides react with the…”
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Generation and Reactions of an Unsubstituted N‐Heterocyclic Carbene Boryl Anion by Monot, Julien, Solovyev, Andrey, Bonin‐Dubarle, Hélène, Derat, Étienne, Curran, Dennis P, Robert, Marc, Fensterbank, Louis, Malacria, Max, Lacôte, Emmanuel

“…Lying low: A lithiated unsubstituted N‐heterocyclic carbene (NHC) boryl anion can be generated by reduction, and trapped by electrophiles (see scheme;…”
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Cyclodextrin Cavity‐Induced Mechanistic Switch in Copper‐Catalyzed Hydroboration by Zhang, Pinglu, Meijide Suárez, Jorge, Driant, Thomas, Derat, Etienne, Zhang, Yongmin, Ménand, Mickaël, Roland, Sylvain, Sollogoub, Matthieu

“…N‐heterocyclic carbene‐capped cyclodextrin (ICyD) ligands, α‐ICyD and β‐ICyD derived from α‐ and β‐cyclodextrin, respectively give opposite regioselectivities…”
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Exception to the ortho Effect in Palladium/Norbornene Catalysis by Larraufie, Marie-Hélène, Maestri, Giovanni, Beaume, Aurore, Derat, Étienne, Ollivier, Cyril, Fensterbank, Louis, Courillon, Christine, Lacôte, Emmanuel, Catellani, Marta, Malacria, Max

“…Out of the norm: The first deviation from the ortho effect in palladium/norbornene catalysis, as evidenced by the resulting products, is reported (see scheme)…”
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The Poulos−Kraut Mechanism of Compound I Formation in Horseradish Peroxidase:  A QM/MM Study by Derat, Etienne, Shaik, Sason

“…QM/MM calculations are used to elucidate the Poulos−Kraut (Poulos, T. L.; Kraut, J. J. Biol. Chem. 1980, 255, 8199−8205) mechanism of O−O bond activation and…”
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Synthesis of Stable Pentacoordinate Silicon(IV)–NHC Adducts: An Entry to Anionic N‑Heterocyclic Carbene Ligands by Medici, Fabrizio, Gontard, Geoffrey, Derat, Etienne, Lemière, Gilles, Fensterbank, Louis

“…This work features the previously undescribed interactions of Martin’s spirosilane with different types of N-heterocyclic carbenes (NHCs). The level of…”
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Non-Innocent Ligands: New Opportunities in Iron Catalysis by Blanchard, Sébastien, Derat, Etienne, Desage-El Murr, Marine, Fensterbank, Louis, Malacria, Max, Mouriès-Mansuy, Virginie

“…Introduced in the late sixties, non‐innocent (or redox) ligands have been extensively studied for their unusual and intriguing chemical behavior. Their ability…”
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On the Role of Water in Peroxidase Catalysis: A Theoretical Investigation of HRP Compound I Formation by Vidossich, Pietro, Fiorin, Giacomo, Alfonso-Prieto, Mercedes, Derat, Etienne, Shaik, Sason, Rovira, Carme

“…We have investigated the dynamics of water molecules in the distal pocket of horseradish peroxidase to elucidate the role that they may play in the formation…”
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A Bioinspired Molybdenum Complex as a Catalyst for the Photo- and Electroreduction of Protons by Porcher, Jean-Philippe, Fogeron, Thibault, Gomez-Mingot, Maria, Derat, Etienne, Chamoreau, Lise-Marie, Li, Yun, Fontecave, Marc

“…A molybdenum–dithiolene–oxo complex was prepared as a model of some active sites of Mo/W‐dependent enzymes. The ligand, a quinoxaline–pyran‐fused dithiolene,…”
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An Efficient Proton-Coupled Electron-Transfer Process during Oxidation of Ferulic Acid by Horseradish Peroxidase:  Coming Full Cycle by Derat, Etienne, Shaik, Sason

“…Quantum mechanics/molecular mechanics calculations were utilized to study the process of oxidation of a native substrate (ferulic acid) by the active species…”
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Two-State Reactivity, Electromerism, Tautomerism, and “Surprise” Isomers in the Formation of Compound II of the Enzyme Horseradish Peroxidase from the Principal Species, Compound I by Derat, Etienne, Shaik, Sason

“…QM and QM/MM calculations on Compound II, the enigmatic species in the catalytic cycle of the horseradish peroxidase enzyme, reveal six low-lying isomers. The…”
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Quantum Mechanical/Molecular Mechanical Study of Mechanisms of Heme Degradation by the Enzyme Heme Oxygenase:  The Strategic Function of the Water Cluster by Chen, Hui, Moreau, Yohann, Derat, Etienne, Shaik, Sason

“…Heme degradation by heme oxygenase (HO) enzymes is important in maintaining iron homeostasis and prevention of oxidative stress, etc. In response to…”
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Unprecedented Aromatic Homolytic Substitutions and Cyclization of AmideIminyl Radicals: Experimental and Theoretical Study by Beaume, Aurore, Courillon, Christine, Derat, Etienne, Malacria, Max

“…Amideiminyl radicals are versatile and efficient intermediates in cascade radical cyclizations of N‐acylcyanamides. They are easily trapped by alkenes or…”
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Helical Bisphosphinites in Asymmetric Tsuji‐Trost Allylation: a Remarkable P:Pd Ratio Effect by Medena, Caleb, Aubert, Corinne, Derat, Etienne, Fensterbank, Louis, Gontard, Geoffrey, Khaled, Omar, Ollivier, Cyril, Vanthuyne, Nicolas, Petit, Marc, Barbazanges, Marion

“…This article discloses a study on a chiral bis‐phosphorylated‐helical ligand in the palladium‐catalyzed Tsuji‐Trost allylation. The use of…”
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Regioselective Activation of Oxo Ligands in Functionalized Dawson Polyoxotungstates by Boglio, Cécile, Micoine, Kévin, Derat, Étienne, Thouvenot, René, Hasenknopf, Bernold, Thorimbert, Serge, Lacôte, Emmanuel, Malacria, Max

“…The organic side chain of tin-substituted Dawson polyoxotungstates α1- and α2-[P2W17O61{SnCH2CH2COOH}]7- can be used to direct regioselective acylations of oxo…”
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