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Results: 28

Charafa Souilah, Sergio A.V. Jannuzzi, Derya Demirbas, Sergei Ivlev, Marcel Swart, Serena DeBeer, Alicia Casitas
Synthesis of FeIII and FeIV Cyanide Complexes Using Hypervalent Iodine Reagents as Cyano‐Transfer One‐Electron Oxidants
Angew. Chem. Int. Ed., 2022, 61, e202201699
DOI: 10.1002/anie.202201699
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Organometallics, Homogeneous catalysis

Tong Wu, Khashayar Rajabimoghadam, Ankita Puri, DavidD. Hebert, YiLin Qiu, Sidney Eichelberger, MaximeA. Siegler, Marcel Swart, MichaelP. Hendrich, Isaac Garcia-Bosch
A 4H+ /4e Electron-Coupled-Proton Buffer Based on a Mononuclear Cu Complex
J. Am. Chem. Soc., 2022, 144, 16905-16915
DOI: 10.1021/jacs.2c05454
Keywords: Catalysis, Computational chemistry, Oxidation, Reaction mechanisms, Homogeneous catalysis

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.202015896
Keywords: 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.1c08645
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.202100092
Keywords: 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/d0cc04995f
Keywords: Catalysis, Chemical bonding, High-valent metal complexes, Reaction mechanisms, 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.9b12081
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
Keywords: Computational chemistry, High-valent metal complexes, Oxidation, Spectroscopy, Homogeneous catalysis

Marco Bortoli, Matteo Bruschi, Marcel Swart, Laura Orian
Sequential oxidations of phenylchalcogenides by H2O2: insights in the redox behavior of selenium from a DFT analysis
New J. Chem., 2020, 44, 6724-6731
DOI: 10.1039/C9NJ06449D
Keywords: Catalysis, Computational chemistry, Oxidation

Marcel Swart
Dealing with spin states in computational organometallic catalysis
Top. Organomet. Chem, 2020, 67, 191-226
DOI: 10.1007/3418_2020_49
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Reaction mechanisms, Spin states

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