Stoichiometric Formation of an Oxoiron(IV) Complex by a Soluble Methane Monooxygenase Type Activation of O2 at an Iron(II)-Cyclam Center

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

Sc3+-Promoted O–O Bond Cleavage of a (μ-1,2-Peroxo)diiron(III) Species Formed from an Iron(II) Precursor and O2 to Generate a Complex with an FeIV2(μ-O)2 Core

Authors: Saikat Banerjee, Apparao Draksharapu, Patrick M. Crossland, Ruixi Fan, Yisong Guo, Marcel Swart, Lawrence Que

Journal of the American Chemical Society, 2020, 142, 9, 4285-4297

DOI: 10.1021/jacs.9b12081

Density functional approximations for consistent spin and oxidation states of oxoiron complexes

Authors: Filip Vlahovic, Maja Gruden, Stepan Stepanovic, Marcel Swart

International Journal of Quantum Chemistry, 2020, 120, 5

DOI: 10.1002/qua.26121

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

Bis-Phenoxo-CuII2 Complexes: Formal Aromatic Hydroxylation via Aryl-CuIII Intermediate Species

Authors: Xavi Ribas, Raül Xifra, Xavier Fontrodona

Molecules, 2020, 25, 20, 4595

DOI: 10.3390/molecules25204595

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

Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios

Authors: Lorenzo D'Amore, Leonardo Belpassi, Johannes E. M. N. Klein, Marcel Swart

Chemical Communications, 2020, 56, 81, 12146-12149

DOI: 10.1039/d0cc04995f

Dealing with Spin States in Computational Organometallic Catalysis

Authors: Marcel Swart

Topics in Organometallic Chemistry, 2020, 191-226

DOI: 10.1007/3418_2020_49

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

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

M−O Bonding Beyond the Oxo Wall: Spectroscopy and Reactivity of Cobalt(III)‐Oxyl and Cobalt(III)‐Oxo Complexes

Authors: Erik Andris, Rafael Navrátil, Juraj Jašík, Martin Srnec, Mònica Rodríguez, Miquel Costas, Jana Roithová

Angewandte Chemie International Edition, 2019, 58, 28, 9619-9624

DOI: 10.1002/anie.201904546

Trapping of a Highly Reactive Oxoiron(IV) Complex in the Catalytic Epoxidation of Olefins by Hydrogen Peroxide

Authors: Xenia Engelmann, Deesha D. Malik, Teresa Corona, Katrin Warm, Erik R. Farquhar, Marcel Swart, Wonwoo Nam, Kallol Ray

Angewandte Chemie International Edition, 2019, 58, 12, 4012-4016

DOI: 10.1002/anie.201812758

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

Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation

Authors: Jorn D. Steen, Stepan Stepanovic, Mahsa Parvizian, Johannes W. de Boer, Ronald Hage, Juan Chen, Marcel Swart, Maja Gruden, Wesley R. Browne

Inorganic Chemistry, 2019, 58, 21, 14924-14930

DOI: 10.1021/acs.inorgchem.9b02737

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

Design of Iron Coordination Complexes as Highly Active Homogenous Water Oxidation Catalysts by Deuteration of Oxidation-Sensitive Sites

Authors: Zoel Codolà, Ilaria Gamba, Ferran Acuña-Parés, Carla Casadevall, Martin Clémancey, Jean-Marc Latour, Josep M. Luis, Julio Lloret-Fillol, Miquel Costas

Journal of the American Chemical Society, 2019, 141, 1, 323-333

DOI: 10.1021/jacs.8b10211

Aerobic C–C and C–O bond formation reactions mediated by high-valent nickel species

Authors: Sofia M. Smith, Oriol Planas, Laura Gómez, Nigam P. Rath, Xavi Ribas, Liviu M. Mirica

Chemical Science, 2019, 10, 44, 10366-10372

DOI: 10.1039/c9sc03758f

Water oxidation at base metal molecular catalysts

Advances in Organometallic Chemistry, 2019, 1-52

DOI: 10.1016/bs.adomc.2019.02.003

Enzyme-like substrate-selectivity in C–H oxidation enabled by recognition

Authors: Giorgio Olivo, Giorgio Capocasa, Osvaldo Lanzalunga, Stefano Di Stefano, Miquel Costas

Chemical Communications, 2019, 55, 7, 917-920

DOI: 10.1039/c8cc09328h

Water oxidation catalysis with well-defined molecular iron complexes

Authors: Carla Casadevall, Alberto Bucci, Miquel Costas, Julio Lloret-Fillol

Advances in Inorganic Chemistry, 2019, 151-196

DOI: 10.1016/bs.adioch.2019.03.004