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2020

Stoichiometric Formation of an Oxoiron(IV) Complex by a Soluble Methane Monooxygenase Type Activation of O2 at an Iron(II)-Cyclam Center

Authors: 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

Journal of the American Chemical Society, 2020, 142, 13, 5924-5928

DOI: 10.1021/jacs.9b13756

Keywords: Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Oxidation, Spectroscopy

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

Authors: Saikat Banerjee, Apparao Draksharapu, Patrick M. Crossland, Ruixi Fan, Yisong Guo, Marcel Swart, Lawrence Que

Journal of the American Chemical Society, 2020, 142, 9, 4285-4297

DOI: 10.1021/jacs.9b12081

Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms

2019

Directed Hydroxylation of sp2 and sp3 C–H Bonds Using Stoichiometric Amounts of Cu and H2O2

Authors: Rachel Trammell, Lorenzo D’Amore, Alexandra Cordova, Pavel Polunin, Nan Xie, Maxime A. Siegler, Paola Belanzoni, Marcel Swart, Isaac Garcia-Bosch

Inorganic Chemistry, 2019, 58, 11, 7584-7592

DOI: 10.1021/acs.inorgchem.9b00901

Keywords: Catalysis, Density Functional Theory, Homogeneous catalysis, Oxidation, Reaction mechanisms

Trapping of a Highly Reactive Oxoiron(IV) Complex in the Catalytic Epoxidation of Olefins by Hydrogen Peroxide

Authors: Xenia Engelmann, Deesha D. Malik, Teresa Corona, Katrin Warm, Erik R. Farquhar, Marcel Swart, Wonwoo Nam, Kallol Ray

Angewandte Chemie International Edition, 2019, 58, 12, 4012-4016

DOI: 10.1002/anie.201812758

Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Homogeneous catalysis

Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation

Authors: Jorn D. Steen, Stepan Stepanovic, Mahsa Parvizian, Johannes W. de Boer, Ronald Hage, Juan Chen, Marcel Swart, Maja Gruden, Wesley R. Browne

Inorganic Chemistry, 2019, 58, 21, 14924-14930

DOI: 10.1021/acs.inorgchem.9b02737

Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Spectroscopy

2018

Understanding the Catalase-Like Activity of a Bioinspired Manganese(II) Complex with a Pentadentate NSNSN Ligand Framework. A Computational Insight into the Mechanism

Authors: Maria Letizia Merlini, George J. P. Britovsek, Marcel Swart, Paola Belanzoni

ACS Catalysis, 2018, 8, 4, 2944-2958

DOI: 10.1021/acscatal.7b03559

Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Homogeneous catalysis

Catalytic Aerobic Oxidation of Alcohols by Copper Complexes Bearing Redox-Active Ligands with Tunable H-Bonding Groups

Authors: Khashayar Rajabimoghadam, Yousef Darwish, Umyeena Bashir, Dylan Pitman, Sidney Eichelberger, Maxime A. Siegler, Marcel Swart, Isaac Garcia-Bosch

Journal of the American Chemical Society, 2018, 140, 48, 16625-16634

DOI: 10.1021/jacs.8b08748

Keywords: Catalysis, Density Functional Theory, Homogeneous catalysis, Reaction mechanisms, Spectroscopy

H2O2 Oxidation by FeIII–OOH Intermediates and Its Effect on Catalytic Efficiency

Authors: Juan Chen, Apparao Draksharapu, Davide Angelone, Duenpen Unjaroen, Sandeep K. Padamati, Ronald Hage, Marcel Swart, Carole Duboc, Wesley R. Browne

ACS Catalysis, 2018, 8, 10, 9665-9674

DOI: 10.1021/acscatal.8b02326

Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms

Indirect evidence for a NiIII–oxyl oxidant in the reaction of a NiII complex with peracid

Authors: Paolo Pirovano, Abigail R. Berry, Marcel Swart, Aidan R. McDonald

Dalton Transactions, 2018, 47, 1, 246-250

DOI: 10.1039/c7dt03316h

Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms

2017

Transient Formation and Reactivity of a High-Valent Nickel(IV) Oxido Complex

Authors: Sandeep K. Padamati, Davide Angelone, Apparao Draksharapu, Gloria Primi, David J. Martin, Moniek Tromp, Marcel Swart, Wesley R. Browne

Journal of the American Chemical Society, 2017, 139, 25, 8718-8724

DOI: 10.1021/jacs.7b04158

Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Homogeneous catalysis

A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3O Macrocyclic Ligand

Authors: Inés Monte Pérez, Xenia Engelmann, Yong‐Min Lee, Mi Yoo, Elumalai Kumaran, Erik R. Farquhar, Eckhard Bill, Jason England, Wonwoo Nam, Marcel Swart, Kallol Ray

Angewandte Chemie International Edition, 2017, 56, 46, 14384-14388

DOI: 10.1002/anie.201707872

Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms

Electrochemical Polymerization of Iron(III) Polypyridyl Complexes through C–C Coupling of Redox Non-innocent Phenolato Ligands

Authors: Duenpen Unjaroen, Marcel Swart, Wesley R. Browne

Inorganic Chemistry, 2017, 56, 1, 470-479

DOI: 10.1021/acs.inorgchem.6b02378

Keywords: Homogeneous catalysis

2016

Tuning the Reactivity of Terminal Nickel(III)–Oxygen Adducts for C–H Bond Activation

Authors: Paolo Pirovano, Erik R. Farquhar, Marcel Swart, Aidan R. McDonald

Journal of the American Chemical Society, 2016, 138, 43, 14362-14370

DOI: 10.1021/jacs.6b08406

Keywords: Homogeneous catalysis

Reactivity of an FeIV-Oxo Complex with Protons and Oxidants

Authors: Ethan A. Hill, Andrew C. Weitz, Elizabeth Onderko, Adrian Romero-Rivera, Yisong Guo, Marcel Swart, Emile L. Bominaar, Michael T. Green, Michael P. Hendrich, David C. Lacy, A. S. Borovik

Journal of the American Chemical Society, 2016, 138, 40, 13143-13146

DOI: 10.1021/jacs.6b07633

Keywords: Homogeneous catalysis

Unique mononuclear MnIIcomplexes of an end-off compartmental Schiff base ligand: experimental and theoretical studies on their bio-relevant catalytic promiscuity

Authors: Jaydeep Adhikary, Aratrika Chakraborty, Sanchari Dasgupta, Shyamal Kumar Chattopadhyay, Rafał Kruszynski, Agata Trzesowska-Kruszynska, Stepan Stepanović, Maja Gruden-Pavlović, Marcel Swart, Debasis Das

Dalton Transactions, 2016, 45, 31, 12409-12422

DOI: 10.1039/c6dt00625f

Keywords: Homogeneous catalysis