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Results: 83

Lorenzo D’Amore, Leonardo Belpassi, Johannes E. M. N. Klein, Marcel Swart
Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios
Chem. Commun. , 2020, 56, 12146-12149
DOI: 10.1039/d0cc04995f
OpenAccess: Link
Keywords: Catalysis, Chemical bonding, High-valent metal complexes, Reaction mechanisms, Spin states

BrendaN. Sánchez-Eguía, Joan Serrano-Plana, Anna Company, Miquel Costas
Catalytic O₂ activation with synthetic models of α-ketoglutarate dependent oxygenases
Chem. Commun., 2020, 56, 14369-14372
DOI: 10.1039/D0CC05942K
OpenAccess: –
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis

Valeria Dantignana, Anna Company, Miquel Costas
Catalytic Oxidation of Primary C–H Bonds in Alkanes with Bioinspired Catalysts
Chimia (AARAU), 2020, 74, 470-477
DOI: 10.2533/chimia.2020.470
OpenAccess: Link
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis

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
OpenAccess: –
Keywords: Catalysis, High-valent metal complexes, Method development, Oxidation, Supramolecular chemistry

Pau Besalú-Sala, Carla Magallón, Miquel Costas, Anna Company, Josep M. Luis
Mechanistic Insights into theortho -Defluorination-Hydroxylation of 2-Halophenolates Promoted by a Bis(μ-oxo)dicopper(III) Complex
Inorg. Chem., 2020, 59, 17018–17027
DOI: 10.1021/acs.inorgchem.0c02246
OpenAccess: –
Keywords: Density Functional Theory, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis

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
OpenAccess: Link
Keywords: Density Functional Theory, High-valent metal complexes, Spin states

Valeria Dantignana, Anna Company, Miquel Costas
Oxoiron(V) Complexes of Relevance in Oxidation Catalysis of Organic Substrates
Isr. J. Chem., 2020, 60, 1004-1018
DOI: 10.1002/ijch.201900161
OpenAccess: –
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
OpenAccess: Link
Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Reaction mechanisms, Homogeneous catalysis

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

Xavi Ribas, Raül Xifra, Xavier Fontrodona
Bis-Phenoxo-CuII2 Complexes: Formal Aromatic Hydroxylation via Aryl-CuIII Intermediate Species
Molecules, 2020, 25, 4595-
DOI: 10.3390/molecules25204595
OpenAccess: Link
Keywords: Catalysis, Cross-coupling reactions, High-valent metal complexes, Organometallics, Sustainable Catalysis