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Results: 36

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, ASAP-
DOI: 10.1073/pnas.2414962122
OpenAccess: –
Keywords: Homogeneous catalysis, Oxidation, Reaction mechanisms, Spin states

Almudena Inchausti, Rosa Mollfulleda, Marcel Swart, Josefina Perles, Santiago Herrero, ValentínG. Baonza, Mercedes Taravillo, Álvaro Lobato
Torsion Effects Beyond the δ Bond and the Role of π Metal‐Ligand Interactions
Advanced Science, 2024, 11, 2401293
DOI: 10.1002/advs.202401293
OpenAccess: Link
Keywords: Chemical bonding, Homogeneous catalysis, Spectroscopy

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

Lucas Pagès, Gracjan Kurpik, Rosa Mollfulleda, Racha AbedAli Abdine, Anna Walczak, Florian Monnier, Marcel Swart, Artur R. Stefankiewicz, Marc Taillefer
Copper‐Catalysed Synthesis of (E)‐Allylic Organophosphorus Derivatives: A Low Toxic, Mild, Economical, and Ligand‐Free Method
ChemSusChem, 2024, 17, e202401450
DOI: 10.1002/cssc.202401450
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Sustainable Catalysis

Sunipa Goswami, Karan Gill, Xinyi Yin, Marcel Swart, Isaac Garcia-Bosch
Cu-Promotedipso -Hydroxylation of sp² Bonds with Concomitant Aromatic 1,2-Rearrangement Involving a Cu-oxyl-hydroxo Species
Inorg. Chem., 2024, 63, 20675-20688
DOI: 10.1021/acs.inorgchem.4c03304
OpenAccess: Link
Keywords: Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms

Daniel Ye, Tong Wu, Ankita Puri, David D. Hebert, Maxime A. Siegler, MichaelP. Hendrich, Marcel Swart, Isaac Garcia-Bosch
Enhanced Proton-Coupled Electron-Transfer Reactivity by a Mononuclear Nickel(II) Hydroxide Radical Complex
Inorg. Chem., 2024, 63, 24453-24465
DOI: 10.1021/acs.inorgchem.4c03370
OpenAccess: Link
Keywords: Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms

Tong Wu, Ankita Puri, YiLin Qiu, Daniel Ye, Rajdeep Sarma, Yiwen Wang, Tomasz Kowalewski, MaximeA. Siegler, Marcel Swart, Isaac Garcia-Bosch
Tuning the Thermochemistry and Reactivity of a Series of Cu-Based 4H⁺ /4e^– Electron-Coupled-Proton Buffers
Inorg. Chem., 2024, 63, 9014-9025
DOI: 10.1021/acs.inorgchem.4c00835
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Spectroscopy

Duenpen Unjaroen, Daniél R. Duijnstee, Marika Di Berto Mancini, Juan Chen, Ronald Hage, Marcel Swart, Wesley R. 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

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