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Results: 21

C. Maurits de Roo, Andy Sardjan, Roy postmus, Marcel Swart, Ronald Hage, Wesley Richard Browne
Reaction of (N4Py)Fe with H2O2 and the relevance of its Fe(IV)=O species during and after H2O2 disproportionation
ChemCatChem, 2024, 16, e202301594
DOI: 10.1002/cctc.202301594
OpenAccess: Link
Keywords: Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms, Spectroscopy

Ankita Puri, Allison McAninch, Sheng Shu, Khashayar Rajabimoghadam, MaximeA. Siegler, Marcel Swart, Isaac Garcia-Bosch
Geometric Control of Cu, Ni and Pd Complexes in the Solid State via Intramolecular H-Bonding Interactions
Inorganica Chimica Acta, 2024, 561, 121844-
DOI: 10.1016/j.ica.2023.121844
OpenAccess: –
Keywords: Computational chemistry, High-valent metal complexes, Non-covalent interactions

Duenpen Unjaroen, DaniëlR. Duijnstee, MarikaDiBerto Mancini, Juan Chen, Ronald Hage, Marcel Swart, WesleyR. Browne
Role of non-redox innocent ligand units in the oxidation of alcohols with H2O2 catalyzed by μ-oxido-diiron(III) bis-phenolato polypyridyl complexes
Journal of Inorganic Biochemistry, 2024, 260, 112698-
DOI: 10.1016/j.jinorgbio.2024.112698
OpenAccess: Link
Keywords: High-valent metal complexes, Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms, Spectroscopy

Bittu Chandra, Faiza Ahsan, Yuan Sheng, Marcel Swart, Lawrence Que
A tale of two topological isomers: Uptuning [Fe^IV (O)(Me₄ cyclam)]²⁺ for olefin epoxidation
Proc. Natl. Acad. Sci. U.S.A., 2024, 121, e2319799121
DOI: 10.1073/pnas.2319799121
OpenAccess: Link
Keywords: High-valent metal complexes, Homogeneous catalysis, Joint Exp-Comp, Oxidation, Reaction mechanisms

Frederico F. Martins, Marcel Swart
Electronic properties and redox chemistry of N-confused metalloporphyrins
J. Porphyrins Phthalocyanines, 2023, [], A-J
DOI: 10.1142/S1088424623500918
OpenAccess: Link
Keywords: Excited states, High-valent metal complexes, Spectroscopy, Spin states

Charafa Souilah, Sergio A.V. Jannuzzi, Derya Demirbas, Sergei Ivlev, Marcel Swart, Serena DeBeer, Alicia Casitas
Synthesis of Fe^III and Fe^IV Cyanide Complexes Using Hypervalent Iodine Reagents as Cyano‐Transfer One‐Electron Oxidants
Angew. Chem. Int. Ed., 2022, 61, e202201699
DOI: 10.1002/anie.202201699
OpenAccess: Link
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Organometallics, 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
OpenAccess: Link
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
OpenAccess: –
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
OpenAccess: Link
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
OpenAccess: Link
Keywords: Catalysis, Chemical bonding, High-valent metal complexes, Reaction mechanisms, Spin states