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Publications
Results: 15
Kallol Ray, Katrin Warm, Alice Paskin, Uwe Kuhlmann, Eckhard Bill, Marcel Swart, Michael Haumann, Holger Dau, Peter Hildebrandt
A Pseudotetrahedral Terminal Oxoiron(IV) Complex: Mechanistic Promiscuity in C‐H bond Oxidation Reactions
Angew. Chem. Int. Ed., 2021, 60, 6752-6756
DOI: 10.1002/anie.202015896OpenAccess: LinkKeywords: Catalysis, Computational chemistry, High-valent metal complexes, Spectroscopy, Homogeneous catalysis
Alexander Brinkmeier, KristianE. Dalle, Lorenzo D’Amore, RolandA. Schulz, Sebastian Dechert, Serhiy Demeshko, Marcel Swart, Franc Meyer
Modulation of a μ-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions
J. Am. Chem. Soc., 2021, 143, 17751-17760
DOI: 10.1021/jacs.1c08645OpenAccess: –Keywords: Density Functional Theory, Excited states, High-valent metal complexes, Oxidation, Homogeneous catalysis
Kallol Ray, Katrin Warm, Inés Monte Pérez, Uwe Kuhlmann, Peter Hildebrandt, Erik Farquhar, Marcel Swart
Stable, but still reactive – investigations on the effects of Lewis acid binding on copper nitrene intermediates
Z. Anorg. Allg. Chem., 2021, 647, 1495-1502
DOI: 10.1002/zaac.202100092OpenAccess: LinkKeywords: Catalysis, Computational chemistry, High-valent metal complexes, Spectroscopy
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/d0cc04995fOpenAccess: LinkKeywords: Catalysis, Chemical bonding, High-valent metal complexes, Reaction mechanisms, Spin states
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.26121OpenAccess: LinkKeywords: Density Functional Theory, High-valent metal complexes, Spin states
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.9b12081OpenAccess: LinkKeywords: 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.9b13756OpenAccess: –Keywords: Computational chemistry, High-valent metal complexes, Oxidation, Spectroscopy, Homogeneous catalysis
Marcel Swart
Dealing with spin states in computational organometallic catalysis
Top. Organomet. Chem, 2020, 67, 191-226
DOI: 10.1007/3418_2020_49OpenAccess: –Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Reaction mechanisms, Spin states
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.201812758OpenAccess: –Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Homogeneous catalysis
Jorn D. Steen, Stepan Stepanovic, Mahsa Parvizian, Johannes W. de Boer, Ronald Hage, Juan Chen, Marcel Swart, Maja Gruden, Wesley R. Browne
Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation
Inorg. Chem., 2019, 58, 14924−14930
DOI: 10.1021/acs.inorgchem.9b02737OpenAccess: –Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Spectroscopy, Homogeneous catalysis