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Results: 29

Bittu Chandra, Chupeng Li, Mursaleem Ansari, Jin Xiong, Alex Lovstedt, Yisong Guo, Marcel Swart, Lawrence Que
Million-Fold Activation of C–H Bonds by Fluorinated Nonheme Fe^IV ═O Complexes via Second Sphere Equatorial Substitution and Catalytic Epoxidation to Boot
ACS Catal., 2025, [], 17361-17372
DOI: 10.1021/acscatal.5c04331
OpenAccess: Link
Keywords: Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy, Spin states

Patrick M. Crossland, Bittu Chandra, Saikat Banerjee, Chase S. Abelson, Yisong Guo, Marcel Swart, Lawrence Que
Mimicking sMMOH chemistry: trapping the Sc³⁺ -bound nonheme Fe^III –O–O–Fe^III adduct prior to its conversion into an Fe^IV ₂ (μ-O)₂ core
Chem. Sci., 2025, [], ASAP-
DOI: 10.1039/d5sc05667e
OpenAccess: Link
Keywords: Homogeneous catalysis, Joint Exp-Comp, Oxidation, Spectroscopy, Spin states

Daniël R. Duijnstee, Marika Di Berto Mancini, C. Maurits de Roo, Duenpen Unjaroen, Moniek Tromp, Ronald Hage, Wesley R. Browne, Marcel Swart
Ligand driven heterolytic O–O bond cleavage in a non-haem phenolato-Fe(iii )–OOH complex to yield a formal Fe(v )=O intermediate
Dalton Trans., 2025, 54, 14566-14577
DOI: 10.1039/d5dt01477h
OpenAccess: Link
Keywords: Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy, Spin states

David D. Hebert, Ankita Puri, Daniel Ye, Allison McAninch, Amanda Chisholm, Maxime A. Siegler, Marcel Swart, Isaac Garcia-Bosch
Synthesis and Characterization of Copper Complexes Featuring a Redox-Active ONO Ligand in Three Molecular Oxidation States
Inorg. Chem., 2025, 64, 11204-11218
DOI: 10.1021/acs.inorgchem.5c01578
OpenAccess: Link
Keywords: Homogeneous catalysis, Joint Exp-Comp, Spectroscopy, Spin states

Faiza Ahsan, Mursaleem Ansari, Johannes E. M. N. Klein, Marcel Swart
Characterization of σ and π reaction channels in hydrogen atom transfer reactions
Journal of Inorganic Biochemistry, 2025, [], 112989-
DOI: 10.1016/j.jinorgbio.2025.112989
OpenAccess: Link
Keywords: Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms, Spin states

Nabhendu Pal, Jin Xiong, Mehmet Jahja, Sami Mahri, VictorG. Young, Yisong Guo, Marcel Swart, Lawrence Que
A 5,000-fold increase in the HAT reactivity of a nonheme Fe^IV =O complex simply by replacing two pyridines of the pentadentate N4Py ligand with pyrazoles
Proc. Natl. Acad. Sci. U.S.A., 2025, 122, e2414962122
DOI: 10.1073/pnas.2414962122
OpenAccess: –
Keywords: Homogeneous catalysis, Oxidation, Reaction mechanisms, Spin states

Rakesh Kumar, Faiza Ahsan, Ayushi Awasthi, Marcel Swart, Apparao Draksharapu
Generation of Ru(iii )-hypochlorite with resemblance to the heme-dependent haloperoxidase enzyme
Dalton Trans., 2023, 52, 12552-12559
DOI: 10.1039/D3DT02028B
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Reaction mechanisms, Spectroscopy, Spin states

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

Eduardo Jaimes-Romano, Hugo Valdés, Simon Hernández-Ortega, Rosa Mollfulleda, Marcel Swart, David Morales-Morales
C–S Couplings Catalyzed by Ni(II) Complexes of the Type [(NHC)Ni(Cp)(Br)]
Journal of Catalysis, 2023, 426, 247-256
DOI: 10.1016/j.jcat.2023.07.001
OpenAccess: Link
Keywords: Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Reaction mechanisms, Spin states

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