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Results: 39

Miquel Costas, Giorgio Olivo, Giorgio Capocasa, Barbara Ticconi, Osvaldo Lanzalunga, Stefano Di Stefano
Predictable selectivity in remote C‐H Oxidation of steroids via analysis of substrate binding mode
Angew. Chem. Int. Ed., 2020, [], ASAP-
DOI: 10.1002/anie.202003078
Keywords: Catalysis, High-valent metal complexes, Oxidation, Predictive Chemistry, Supramolecular chemistry

Giorgio Capocasa, Marika Di Berto Mancini, Federico Frateloreto, Osvaldo Lanzalunga, Giorgio Olivo, Stefano Di Stefano
Easy Synthesis of a Self-Assembled Imine-based Iron(II) Complex Endowed with Crown-ethers Receptors
Eur. J. Org. Chem., 2020, 2020, 3390-3397
DOI: 10.1002/ejoc.202000388
Keywords: Catalysis, High-valent metal complexes, Method development, Oxidation, Supramolecular chemistry

Filip Vlahovic, Maja Gruden, Stepan Stepanovic, Marcel Swart
Density functional approximations for consistent spin and oxidation states of oxoiron complexes
Int J Quantum Chem, 2020, 120, e26121
DOI: 10.1002/qua.26121
Keywords: Density Functional Theory, High-valent metal complexes

Valeria Dantignana, Anna Company, Miquel Costas
Oxoiron(V) Complexes of Relevance in Oxidation Catalysis of Organic Substrates
Isr. J. Chem., 2020, [], ASAP-
DOI: 10.1002/ijch.201900161
Keywords: Catalysis, High-valent metal complexes, Oxidation, Spectroscopy, Sustainable Catalysis

Saikat Banerjee, Apparao Draksharapu, Patrick Crossland, Ruixi Fan, Yisong Guo, Marcel Swart, Lawrence Que
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
J. Am. Chem. Soc., 2020, 142, 4285-4297
DOI: 10.1021/jacs.9b12081
Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Reaction mechanisms, Spectroscopy

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
Stoichiometric Formation of an Oxoiron(IV) Complex by a Soluble Methane Monooxygenase Type Activation of O2 at an Iron(II)-Cyclam Center
J. Am. Chem. Soc., 2020, 142, 5924-5928
DOI: 10.1021/jacs.9b13756
Keywords: Computational chemistry, High-valent metal complexes, Oxidation, Spectroscopy

Marcel Swart
Dealing with spin states in computational organometallic catalysis
Top. Organomet. Chem, 2020, [], []
DOI: 10.1007/3418_2020_49
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Reaction mechanisms

Carla Casadevalla, Alberto Buccia, Miquel Costas and Julio Lloret-Fillol
Chapter Four – Water oxidation catalysis with well-defined molecular iron complexes
Adv Organomet Chem, 2019, 74, 151-196
DOI: 10.1016/bs.adioch.2019.03.004
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis

Julio Lloret-Fillol and Miquel Costas
Chapter One – Water oxidation at base metal molecular catalysts
Adv. Organomet. Chem., 2019, 71, 1-52
10.1016/bs.adomc.2019.02.003
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis

Xenia Engelmann, Deesha D. Malik, Teresa Corona, Katrin Warm, Erik R. Farquhar, Marcel Swart, Wonwoo Nam, Kallol Ray
Trapping of a Highly Reactive Oxoiron(IV) Complex in the Catalytic Epoxidation of Olefins by Hydrogen Peroxide
Angew. Chem. Int. Ed., 2019, 58, 4012-4016
DOI: 10.1002/anie.201812758
Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Reaction mechanisms

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