Publications

Authors: Dustin Kass, Teresa Corona, Katrin Warm, Beatrice Braun-Cula, Uwe Kuhlmann, Eckhard Bill, Stefan Mebs, Marcel Swart, Holger Dau, Michael Haumann, Peter Hildebrandt, Kallol Ray

Journal of the American Chemical Society, 2020, 142, 13, 5924-5928

DOI: 10.1021/jacs.9b13756

Keywords: Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Oxidation, Spectroscopy

Mechanistic Insights into the ortho-Defluorination-Hydroxylation of 2-Halophenolates Promoted by a Bis(μ-oxo)dicopper(III) Complex

Authors: Pau Besalú-Sala, Carla Magallón, Miquel Costas, Anna Company, Josep M. Luis

Inorganic Chemistry, 2020, 59, 23, 17018-17027

DOI: 10.1021/acs.inorgchem.0c02246

Keywords: Density Functional Theory, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable catalysis

The influence of the pH on the reaction mechanism of water oxidation by a Ru(bda) catalyst

Authors: Jesús A. Luque-Urrutia, Miquel Solà, Albert Poater

Catalysis Today, 2020, 358, 278-283

DOI: 10.1016/j.cattod.2019.12.005

Keywords: Catalysis, Computational chemistry, Oxidation, Reaction mechanisms, Sustainable catalysis

Facing the Challenges of Borderline Oxidation State Assignments Using State-of-the-Art Computational Methods

Authors: Martí Gimferrer, Jeroen Van der Mynsbrugge, Alexis T. Bell, Pedro Salvador, Martin Head-Gordon

Inorganic Chemistry, 2020, 59, 20, 15410-15420

DOI: 10.1021/acs.inorgchem.0c02405

Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Oxidation, Real-space analysis

Oxoiron(V) Complexes of Relevance in Oxidation Catalysis of Organic Substrates

Authors: Valeria Dantignana, Anna Company, Miquel Costas

Israel Journal of Chemistry, 2020, 60, 10-11, 1004-1018

DOI: 10.1002/ijch.201900161

Keywords: Catalysis, High-valent metal complexes, Oxidation, Spectroscopy, Sustainable catalysis

Enantioselective C–H Lactonization of Unactivated Methylenes Directed by Carboxylic Acids

Authors: Marco Cianfanelli, Giorgio Olivo, Michela Milan, Robertus J. M. Klein Gebbink, Xavi Ribas, Massimo Bietti, Miquel Costas

Journal of the American Chemical Society, 2020, 142, 3, 1584-1593

DOI: 10.1021/jacs.9b12239

Keywords: Catalysis, Oxidation, Sustainable catalysis

Sequential oxidations of phenylchalcogenides by H2O2: insights into the redox behavior of selenium via DFT analysis

Authors: Marco Bortoli, Matteo Bruschi, Marcel Swart, Laura Orian

New Journal of Chemistry, 2020, 44, 17, 6724-6731

DOI: 10.1039/c9nj06449d

Keywords: Catalysis, Computational chemistry, Oxidation

Catalytic O2 activation with synthetic models of α-ketoglutarate dependent oxygenases

Authors: Brenda N. Sánchez-Eguía, Joan Serrano-Plana, Anna Company, Miquel Costas

Chemical Communications, 2020, 56, 92, 14369-14372

DOI: 10.1039/d0cc05942k

Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable catalysis

2019

Spectroscopic and Reactivity Comparisons between Nonheme Oxoiron(IV) and Oxoiron(V) Species Bearing the Same Ancillary Ligand

Authors: Valeria Dantignana, Joan Serrano-Plana, Apparao Draksharapu, Carla Magallón, Saikat Banerjee, Ruixi Fan, Ilaria Gamba, Yisong Guo, Lawrence Que, Miquel Costas, Anna Company

Journal of the American Chemical Society, 2019, 141, 38, 15078-15091

DOI: 10.1021/jacs.9b05758

Keywords: Catalysis, High-valent metal complexes, Oxidation, Spectroscopy

Hydrogen sulfide impacts on inflammation-induced adipocyte dysfunction

Authors: Ferran Comas, Jèssica Latorre, Olaf Cussó, Francisco Ortega, Aina Lluch, Mònica Sabater, Anna Castells-Nobau, Wifredo Ricart, Xavier Ribas, Miquel Costas, José Manuel Fernández-Real, José María Moreno-Navarrete

Food and Chemical Toxicology, 2019, 131, 110543

DOI: 10.1016/j.fct.2019.05.051

Keywords: Oxidation, Sustainable catalysis

Oxidative Cleavage of Cellobiose by Lytic Polysaccharide Monooxygenase (LPMO)-Inspired Copper Complexes

Authors: Andrea. C. Neira, Paulina R. Martínez-Alanis, Gabriel Aullón, Marcos Flores-Alamo, Paulino Zerón, Anna Company, Juan Chen, Johann B. Kasper, Wesley R. Browne, Ebbe Nordlander, Ivan Castillo

ACS Omega, 2019, 4, 6, 10729-10740

DOI: 10.1021/acsomega.9b00785

Keywords: Catalysis, Oxidation, Sustainable catalysis

Directed Hydroxylation of sp2 and sp3 C–H Bonds Using Stoichiometric Amounts of Cu and H2O2

Authors: Rachel Trammell, Lorenzo D’Amore, Alexandra Cordova, Pavel Polunin, Nan Xie, Maxime A. Siegler, Paola Belanzoni, Marcel Swart, Isaac Garcia-Bosch

Inorganic Chemistry, 2019, 58, 11, 7584-7592

DOI: 10.1021/acs.inorgchem.9b00901

Keywords: Catalysis, Density Functional Theory, Homogeneous catalysis, Oxidation, Reaction mechanisms

Enantioselective Epoxidation of β,β-Disubstituted Enamides with a Manganese Catalyst and Aqueous Hydrogen Peroxide

Authors: Carlota Clarasó, Laia Vicens, Alfonso Polo, Miquel Costas

Organic Letters, 2019, 21, 7, 2430-2435

DOI: 10.1021/acs.orglett.9b00729

Keywords: Catalysis, Oxidation, Sustainable catalysis

Revisiting O–O Bond Formation through Outer‐Sphere Water Molecules versus Bimolecular Mechanisms in Water‐Oxidation Catalysis (WOC) by Cp*Ir Based Complexes

Authors: Farhan A. Pasha, Albert Poater, Sai V. C. Vummaleti, Theodorus de Bruin, Jean M. Basset, Luigi Cavallo

European Journal of Inorganic Chemistry, 2019, 2019, 15, 2093-2100

DOI: 10.1002/ejic.201800500

Keywords: Catalysis, Computational chemistry, Oxidation, Reaction mechanisms

Characterized cis-FeV(O)(OH) intermediate mimics enzymatic oxidations in the gas phase

Authors: Margarida Borrell, Erik Andris, Rafael Navrátil, Jana Roithová, Miquel Costas

Nature Communications, 2019, 10, 1

DOI: 10.1038/s41467-019-08668-2

Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Oxidation, Spectroscopy

Chemoselectivity in the Oxidation of Cycloalkenes with a Non-Heme Iron(IV)-Oxo-Chloride Complex: Epoxidation vs. Hydroxylation Selectivity

Authors: Thibault Terencio, Erik Andris, Ilaria Gamba, Martin Srnec, Miquel Costas, Jana Roithová

Journal of the American Society for Mass Spectrometry, 2019, 30, 10, 1923-1933

DOI: 10.1007/s13361-019-02251-1

Keywords: High-valent metal complexes, Oxidation, Reaction mechanisms, Spectroscopy

« Previous 1 234 5 Next »