Experimental and Computational Determination of a M–Cl Homolytic Bond Dissociation Free Energy: Mn(III)Cl-Mediated C–H Cleavage and Chlorination

Evidence for a High-Valent Iron-Fluoride That Mediates Oxidative C(sp3)-H Fluorination

(2023) Chakadola Panda et al.   JACS Au

Taming the Chlorine Radical: Enforcing Steric Control over Chlorine-Radical-Mediated C–H Activation

(2022) Miguel I. Gonzalez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Elucidating the Mechanism of Excited-State Bond Homolysis in Nickel–Bipyridine Photoredox Catalysts

(2022) David A. Cagan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

What Drives Radical Halogenation versus Hydroxylation in Mononuclear Nonheme Iron Complexes? A Combined Experimental and Computational Study

(2022) Emilie F. Gérard et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Recent Advances in First‐Row Transition‐Metal‐Mediated C−H Halogenation of (Hetero)arenes and Alkanes

(2022) Aniruddha Paik et al.   Asian Journal of Organic Chemistry

C–H Bond Activation by a Mononuclear Nickel(IV)-Nitrate Complex

(2022) Yubin M. Kwon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis of a Bench-Stable Manganese(III) Chloride Compound: Coordination Chemistry and Alkene Dichlorination

(2022) Ananya Saju et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthetic and Mechanistic Implications of Chlorine Photoelimination in Nickel/Photoredox C(sp3)–H Cross-Coupling

(2021) Stavros K. Kariofillis et al.   ACCOUNTS OF CHEMICAL RESEARCH

Merging shuttle reactions and paired electrolysis for reversible vicinal dihalogenations

(2021) Xichang Dong et al.   SCIENCE

Influence of Thiolate versus Alkoxide Ligands on the Stability of Crystallographically Characterized Mn(III)-Alkylperoxo Complexes

(2021) Alexandra N. Downing et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions

(2021) Leonard R. Maurer et al.   Journal of Chemical Theory and Computation

The Energetic Potential for Undiscovered Manganese Metabolisms in Nature

(2021) Douglas E. LaRowe et al.   Frontiers in Microbiology

Free Energies of Proton-Coupled Electron Transfer Reagents and Their Applications

(2021) Rishi G. Agarwal et al.   CHEMICAL REVIEWS

Thermally stable manganese(III) peroxido complexes with hindered N3 tripodal ligands: Structures and their physicochemical properties

(2021) Kiyoshi Fujisawa et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

On the Determination of Halogen Atom Reduction Potentials with Photoredox Catalysts

(2021) Alexander M. Deetz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fast Hydrocarbon Oxidation by a High Valent Nickel‐Fluoride Complex

(2020) Prasenjit Mondal et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Determining the Inherent Selectivity for Carbon Radical Hydroxylation versus Halogenation with FeIII(OH)(X) Complexes: Relevance to the Rebound Step in Non-heme Iron Halogenases

(2020) Vishal Yadav et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

C(sp3)–H Fluorination with a Copper(II)/(III) Redox Couple

(2020) Jamey K. Bower et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Direct Evidence of Visible Light-Induced Homolysis in Chlorobis(2,9-dimethyl-1,10-phenanthroline)copper(II)

(2020) Remi Fayad et al.   Journal of Physical Chemistry Letters

Crystal Structure and C–H Bond-Cleaving Reactivity of a Mononuclear CoIV–Dinitrate Complex

(2020) Yubin M. Kwon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

How manganese empowered life with dioxygen (and vice versa)

(2019) Usha F. Lingappa et al.   FREE RADICAL BIOLOGY AND MEDICINE

Halide Photoredox Chemistry

(2019) Ludovic Troian-Gautier et al.   CHEMICAL REVIEWS

Stabilizing Terminal Ni(III)–Hydroxide Complex Using NNN-Pincer Ligands: Synthesis and Characterization

(2019) Jitendrasingh Rajpurohit et al.   INORGANIC CHEMISTRY

A generally applicable atomic-charge dependent London dispersion correction

(2019) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

Rationally designed mimics of antioxidant manganoenzymes: Role of structural features in the quest for catalysts with catalase and superoxide dismutase activity

(2018) Sandra Signorella et al.   COORDINATION CHEMISTRY REVIEWS

Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions

(2018) Sebastian Dohm et al.   Journal of Chemical Theory and Computation

Hydrogen Atom Transfer by a High-Valent Nickel-Chloride Complex

(2018) Prasenjit Mondal et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An Electrocatalytic Approach to the Radical Difunctionalization of Alkenes

(2018) Gregory S. Sauer et al.   ACS Catalysis

Selective C–H halogenation over hydroxylation by non-heme iron(iv)-oxo

(2018) Sujoy Rana et al.   Chemical Science

Extension of the D3 dispersion coefficient model

(2017) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

Electrocatalytic Radical Dichlorination of Alkenes with Nucleophilic Chlorine Sources

(2017) Niankai Fu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A unified view to Brønsted acidity scales: do we need solvated protons?

(2017) Eno Paenurk et al.   Chemical Science

Hydroxylation versus Halogenation of Aliphatic C−H Bonds by a Dioxygen-Derived Iron-Oxygen Oxidant: Functional Mimicking of Iron Halogenases

(2016) Sayanti Chatterjee et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2016) Paolo Pirovano et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Accessing Pincer Bis(carbene) Ni(IV) Complexes from Ni(II) via Halogen and Halogen Surrogates

(2016) Gabriel Espinosa Martinez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Spectroscopic and Computational Investigation of Low-Spin MnIII Bis(scorpionate) Complexes

(2015) Hannah E. Colmer et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Halogen Photoelimination from Monomeric Nickel(III) Complexes Enabled by the Secondary Coordination Sphere

(2015) Seung Jun Hwang et al.   ORGANOMETALLICS

Solvates of Manganese Trichloride Revisited - Synthesis, Isolation, and Crystal Structure of MnCl3(THF)3

(2015) Olaf Nachtigall et al.   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Geometric and electronic structure of a peroxomanganese(iii) complex supported by a scorpionate ligand

(2014) Hannah E. Colmer et al.   DALTON TRANSACTIONS

Synthesis and Characterization of Di- and Trivalent Pyrazolylborate β-Diketonates and Cyanometalates

(2011) Minao Tang et al.   INORGANIC CHEMISTRY

Rapid C–H Bond Activation by a Monocopper(III)–Hydroxide Complex

(2011) Patrick J. Donoghue et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Synthetic Model of the Mn3Ca Subsite of the Oxygen-Evolving Complex in Photosystem II

(2011) J. S. Kanady et al.   SCIENCE

Thermochemistry of Proton-Coupled Electron Transfer Reagents and its Implications

(2010) Jeffrey J. Warren et al.   CHEMICAL REVIEWS

Iron-Catalyzed Halogenation of Alkanes: Modeling of Nonheme Halogenases by Experiment and DFT Calculations

(2010) Peter Comba et al.   CHEMISTRY-A EUROPEAN JOURNAL

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B