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Results: 78

Michela Milan, Massimo Bietti, Miquel Costas
Enantioselective aliphatic C–H bond oxidation catalyzed by bioinspired complexes
Chem. Commun., 2018, 54, 9559-9570
DOI: 10.1039/C8CC03165G
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis

Albert Artigas, Anna Pla-Quintana, Agustí Lledó, Anna Roglans, Miquel Solà
Expeditious Preparation of Open-Cage Fullerenes by Rhodium(I)-Catalyzed [2+2+2] Cycloaddition of Diynes and C60: an Experimental and Theoretical Study
Chem. Eur. J., 2018, 24, 10653-10661
DOI: 10.1002/chem.201802298
Keywords: Catalysis, Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms

Xavi Ribas, Marc Devillard
Model Macrocyclic Ligands for Proof-of-Concept Mechanistic Studies in Transition-Metal Catalysis
Chem. Eur. J., 2018, 24, 1222-1230
DOI: 10.1002/chem.201704408
Keywords: Catalysis, Cross-coupling reactions, Organometallics, Reaction mechanisms

Erik Andris, Rafael Navrátil, Juraj Jašík, Gerard Sabenya, Miquel Costas, Martin Srnec, Jana Roithová
Detection of Indistinct Fe−N Stretching Bands in Iron(V) Nitrides by Photodissociation Spectroscopy
Chem. Eur. J., 2018, 24, 5078-5081
DOI: 10.1002/chem.201705307
Keywords: Density Functional Theory, High-valent metal complexes, Spectroscopy, Reaction mechanisms

Daniel F.A.R. Dourado, Marcel Swart, Alexandra Teresa Pires Carvalho
Why the flavin dinucleotide cofactor needs to be covalently linked to Complex II of the electron transport chain for conversion of FADH2 to FAD
Chem. Eur. J., 2018, 24, 5246-5252
DOI: 10.1002/chem.201704622
Keywords: Computational chemistry, Metalloproteins, Electron and energy transfer, Reaction mechanisms, Molecular Dynamics simulations

Joan Serrano-Plana, Ferran Acuña-Parés, Valeria Dantignana, Williamson N. Oloo, Esther Castillo, Apparao Draksharapu, Christopher J. Whiteoak, Vlad Martin-Diaconescu, Manuel G. Basallote, Josep M. Luis, Lawrence Que, Miquel Costas, Anna Company
Acid-triggered O-O bond heterolysis of a nonheme FeIII(OOH) species for the stereospecific hydroxylation of strong C-H bonds
Chem. Eur. J., 2018, 24, 5331-5340
DOI: 10.1002/chem.201704851
Keywords: Oxidation, Reaction mechanisms, Spectroscopy, Density Functional Theory, Computational chemistry

Alexis Lator, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Iron-Catalyzed Chemoselective Reduction of α,β-Unsaturated Ketones
Chem. Eur. J., 2018, 24, 5770-5774
DOI: 10.1002/chem.201800995
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms

Oriol Planas, Steven Roldan, Vlad Martin-Diaconescu, Josep M. Luis, Anna Company, Xavi Ribas
Mechanistic Insights into the S_N 2-type Reactivity of Aryl-Co(III) Masked-Carbenes for C-C Bond Forming Transformations
Chem. Sci., 2018, 9, 5736-5746
DOI: 10.1039/C8SC00851E
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms, Spectroscopy

Guangchen Li, Peng Lei, Michal Szostak, Èric Casals-Cruañas, Albert Poater, Luigi Cavallo, Steven P. Nolan
Mechanistic Study of Suzuki-Miyaura Cross-Coupling Reactions of Amides Mediated by [Pd(NHC)(allyl)Cl] Precatalysts
ChemCatChem, 2018, 10, 3096-3106
DOI: 10.1002/cctc.201800511
Keywords: Computational chemistry, Cross-coupling reactions, Density Functional Theory, Organometallics, Reaction mechanisms

Trevor A. Hamlin, Marcel Swart, F. Matthias Bickelhaupt
Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent
ChemPhysChem, 2018, 19, 1315
DOI: 10.1002/cphc.201701363
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms