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Results: 1856

Kallol Ray, Marcel Swart, Wonwoo Nam, Jason England, Eckhard Bill, Erik R. Farquhar, Mi Yoo, Kumaran Elumalai, Yong-Min Lee, Xenia Engelmann, Inés Monte Pérez
A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3O Macrocylic Ligand
Angew. Chem. Int. Ed., 2017, 56, 14384–14388
DOI: 10.1002/anie.201707872
OpenAccess: –
Keywords: Catalysis, High-valent metal complexes, Reaction mechanisms, Computational chemistry, Homogeneous catalysis

Patrick Holze, Teresa Corona, Nicolas Frank, Beatrice Braun-Cula, Christian Herwig, Anna Company, Christian Limberg
Activation of Dioxygen at a Lewis Acidic Nickel(II) Complex: Characterization of a Metastable Organoperoxide Complex
Angew. Chem. Int. Edit., 2017, 56, 2307-2311
DOI: 10.1002/anie.201609526

Jesús Antonio Luque-Urrutia, Martí Gimferrer, Èric Casals-Cruañas, Albert Poater
In Silico Switch from Second- to First-Row Transition Metals in Olefin Metathesis: From Ru to Fe and from Rh to Co
Catalysts, 2017, 7, 389
DOI: 10.3390/catal7120389
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Sustainable Catalysis

Laia Arnedo , Remi Chauvin, Albert Poater
Olefin Metathesis with Ru-Based Catalysts Exchanging the Typical N-Heterocyclic Carbenes by a Phosphine–Phosphonium Ylide
Catalysts, 2017, 7, 85
DOI: 10.3390/catal7030085

Cédric Colomban, György Szalóki, Magali Allain, Laura Gómez, Sébastien Goeb, Marc Sallé, Miquel Costas, Xavi Ribas
Reversible C₆₀ Ejection from a Metallocage through the Redox-Dependent Binding of a Competitive Guest
Chem-Eur J., 2017, 23, 3016–3022
DOI: 10.1002/chem.201700273

Carles Fuertes-Espinosa, Cristina García-Simón, Edison Castro, Miquel Costas, Luis Echegoyen, Xavi Ribas
A copper-based supramolecular nanocapsule that enables straightforward purification of Sc3N-based endohedral metallofullerene soots
Chem-Eur J., 2017, 23, 3553-3557
DOI: 10.1002/chem.201700046

Xiao-Xi Li, Verònica Postils, Wei Sun, Abayomi S. Faponle, Miquel Solà, Yong Wang, Wonwoo Nam, Sam P. de Visser
Reactivity Patterns of (Protonated) Compound II and Compound I of Cytochrome P450: Which is the Better Oxidant?
Chem-Eur J., 2017, 23, 6406-6418
DOI: 10.1002/chem.201700363

Charlotte Seck, Mbaye Diagne Mbaye, Sébastien Coufourier, Alexis Lator, Jean-François Lohier, Albert Poater, Thomas R. Ward, Sylvain Gaillard, Jean-Luc Renaud
Alkylation of Ketones Catalyzed by Bifunctional Iron Complexes: From Mechanistic Understanding to Application
Chem. Cat. Chem., 2017, 9, 4410-4416
DOI: 10.1002/cctc.201701241
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Sustainable Catalysis

Teresa Corona, Sandeep K. Padamati, Ferran Acuña-Parés, Carole Duboc, Wesley R. Browneb, Anna Company
Trapping of superoxido cobalt and peroxido dicobalt species formed reversibly from Co^II and O₂
Chem. Commun., 2017, 53, 11782-11785
DOI: 10.1039/C7CC05904C
OpenAccess: –
Keywords: High-valent metal complexes, Oxidation, Spectroscopy, Density Functional Theory, Reaction mechanisms

Adrian Romero-Rivera, Marc Garcia-Borràs, Sílvia Osuna
Computational tools for the evaluation of laboratory-engineered biocatalysts
Chem. Commun., 2017, 53, 284-297
DOI: 10.1039/C6CC06055B