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Results: 139

Abhishek Das, Nabhendu Pal, Jin Xiong, Victor G. Young, Yisong Guo, Marcel Swart, Lawrence Que
10-Fold Increase in Hydrogen Atom Transfer Reactivity for a Series ofS = 1 FeIV ═O Complexes Over theS = 2 [(TQA)FeIV ═O]2+ Complex via Entropic Lowering of Reaction Barriers by Secondary Sphere Cycloalkyl Substitution
J. Am. Chem. Soc, 2024, ASAP-, []
10.1021/jacs.4c10120
OpenAccess: –
Keywords: High-valent metal complexes, Joint Exp-Comp, Oxidation, Reaction mechanisms, 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

Marcel Swart, Marc Reimann
A benchmark study of dioxygen complexes based on coupled cluster and density functional theory
SciPost Chem., 2024, 3, ASAP-
DOI: 10.21468/SciPostChem.3.1.001
OpenAccess: Link
Keywords: Computational chemistry, Method development, Predictive Chemistry, Spectroscopy

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

Mayukh Bhadra, Therese Albert, Alicja Franke, Verena Josef, Ivana Ivanović-Burmazović, Marcel Swart, Pierre Moënne-Loccoz, Kenneth D. Karlin
Reductive Coupling of Nitric Oxide by Cu(I): Stepwise Formation of Mono- and Dinitrosyl SpeciesEn Route to a Cupric Hyponitrite Intermediate
J. Am. Chem. Soc., 2023, 145, 2230-2242
DOI: 10.1021/jacs.2c09874
OpenAccess: –
Keywords: Computational chemistry, Reaction mechanisms, Spectroscopy, Homogeneous catalysis

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

Erik Díaz-Cervantes, Juvencio Robles, Miquel Solà, Marcel Swart
The peptide bond rupture mechanism in the serine proteases: an in silico sequential scale models study
Phys. Chem. Chem. Phys., 2023, 25, 8043-8049
DOI: 10.1039/D2CP04872H
OpenAccess: –
Keywords: Computational chemistry, Confined space, Reaction mechanisms

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