Insight into the Selective Methylene Oxidation Catalyzed by Mn(CF3-PDP)(SbF6)2/H2O2/CH2ClCO2H) System: A DFT Mechanistic Study

DFT Mechanistic Account for the Site Selectivity of Electron-Rich C(sp3)–H Bond in the Manganese-Catalyzed Aminations

(2020) Zheyuan Liu et al.   ORGANIC LETTERS

Benzene Hydroxylation by Bioinspired Copper(II) Complexes: Coordination Geometry versus Reactivity

(2020) Sethuraman Muthuramalingam et al.   INORGANIC CHEMISTRY

Late-stage oxidative C(sp3)–H methylation

(2020) Kaibo Feng et al.   NATURE

Computational Studies on the Mechanism and Origin of the Different Regioselectivities of Manganese Porphyrin-Catalyzed C–H Bond Hydroxylation and Amidation of Equilenin Acetate

(2020) Liyuan Jin et al.   JOURNAL OF ORGANIC CHEMISTRY

Manganese-Catalyzed Asymmetric Oxidation of Methylene C–H of Spirocyclic Oxindoles and Dihydroquinolinones with Hydrogen Peroxide

(2019) Bin Qiu et al.   ORGANIC LETTERS

Bioinspired Manganese and Iron Complexes for Enantioselective Oxidation Reactions: Ligand Design, Catalytic Activity, and Beyond

(2019) Wei Sun et al.   ACCOUNTS OF CHEMICAL RESEARCH

Bio-inspired Nonheme Iron Oxidation Catalysis. Growing Evidence for the Involvement of Oxoiron(V) Oxidants 
in Cleaving Strong C-H Bonds

(2019) Subhasree Kal et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

High-Spin Mn(V)-Oxo Intermediate in Nonheme Manganese Complex-Catalyzed Alkane Hydroxylation Reaction: Experimental and Theoretical Approach

(2019) Xiao-Xi Li et al.   INORGANIC CHEMISTRY

Enantioselective C–H Lactonization of Unactivated Methylenes Directed by Carboxylic Acids

(2019) Marco Cianfanelli et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Stereoselective Metabolism of Omeprazole by Cytochrome P450 2C19 and 3A4: Mechanistic Insights from DFT Study

(2018) Kalyanashis Jana et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Sc3+ (or HClO4) Activation of a Nonheme FeIII–OOH Intermediate for the Rapid Hydroxylation of Cyclohexane and Benzene

(2018) Subhasree Kal et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronic Structure Contributions of Non-Heme Oxo-Iron(V) Complexes to the Reactivity

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

Unrivalled diversity: the many roles and reactions of bacterial cytochromes P450 in secondary metabolism

(2018) Anja Greule et al.   NATURAL PRODUCT REPORTS

Aliphatic C–H Bond Oxidation with Hydrogen Peroxide Catalyzed by Manganese Complexes: Directing Selectivity through Torsional Effects

(2018) Michela Milan et al.   ORGANIC LETTERS

Highly Enantioselective Oxidation of Spirocyclic Hydrocarbons by Bioinspired Manganese Catalysts and Hydrogen Peroxide

(2018) Bin Qiu et al.   ACS Catalysis

Mechanistic Insights into the Enantioselective Epoxidation of Olefins by Bioinspired Manganese Complexes: Role of Carboxylic Acid and Nature of Active Oxidant

(2018) Junyi Du et al.   ACS Catalysis

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

(2018) Juan Chen et al.   ACS Catalysis

Aerobic Enzymes and Their Radical SAM Enzyme Counterparts in Tetrapyrrole Pathways

(2018) Bin Li et al.   BIOCHEMISTRY

Design of Iron Coordination Complexes as Highly Active Homogenous Water Oxidation Catalysts by Deuteration of Oxidation-Sensitive Sites

(2018) Zoel Codolà et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chemoselective methylene oxidation in aromatic molecules

(2018) Jinpeng Zhao et al.   Nature Chemistry

Mechanisms of Cytochrome P450-Catalyzed Oxidations

(2018) F. Peter Guengerich   ACS Catalysis

Spectroscopic and Reactivity Comparisons of a Pair of bTAML Complexes with FeV═O and FeIV═O Units

(2017) Santanu Pattanayak et al.   INORGANIC CHEMISTRY

Remote, Late-Stage Oxidation of Aliphatic C–H Bonds in Amide-Containing Molecules

(2017) Takeshi Nanjo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Probing the C–O Bond-Formation Step in Metalloporphyrin-Catalyzed C–H Oxygenation Reactions

(2017) Wei Liu et al.   ACS Catalysis

Tuning Selectivity in Aliphatic C–H Bond Oxidation of N-Alkylamides and Phthalimides Catalyzed by Manganese Complexes

(2017) Michela Milan et al.   ACS Catalysis

Accessing Drug Metabolites via Transition-Metal Catalyzed C−H Oxidation: The Liver as Synthetic Inspiration

(2016) Julien Genovino et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

High-Valent Manganese–Oxo Valence Tautomers and the Influence of Lewis/Brönsted Acids on C–H Bond Cleavage

(2016) Regina A. Baglia et al.   INORGANIC CHEMISTRY

Proton-Promoted and Anion-Enhanced Epoxidation of Olefins by Hydrogen Peroxide in the Presence of Nonheme Manganese Catalysts

(2016) Chengxia Miao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Oxidative diversification of amino acids and peptides by small-molecule iron catalysis

(2016) Thomas J. Osberger et al.   NATURE

Theory Revealing Unusual Non-Rebound Mechanisms Responsible for the Distinct Reactivities of O═MnIV═O and [HO–MnIV–OH]2+ in C–H Bond Activation

(2016) Dibyendu Mallick et al.   ACS Catalysis

The Electronic Structure of [Mn(V)═O]: What is the Connection between Oxyl Radical Character, Physical Oxidation State, and Reactivity?

(2016) Daniel Charles Ashley et al.   ACS Catalysis

Bioinspired Nonheme Iron Catalysts for C–H and C═C Bond Oxidation: Insights into the Nature of the Metal-Based Oxidants

(2015) Williamson N. Oloo et al.   ACCOUNTS OF CHEMICAL RESEARCH

Mechanism of Alcohol Oxidation by FeV(O) at Room Temperature

(2015) Munmun Ghosh et al.   INORGANIC CHEMISTRY

Computational Insight into the Mechanism of Alkane Hydroxylation by Non-heme Fe(PyTACN) Iron Complexes. Effects of the Substrate and Solvent

(2015) Verònica Postils et al.   INORGANIC CHEMISTRY

Remote Oxidation of Aliphatic C–H Bonds in Nitrogen-Containing Molecules

(2015) Jennifer M. Howell et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Amine Oxidative N-Dealkylation via Cupric Hydroperoxide Cu-OOH Homolytic Cleavage Followed by Site-Specific Fenton Chemistry

(2015) Sunghee Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enzymatic hydroxylation of an unactivated methylene C–H bond guided by molecular dynamics simulations

(2015) Alison R. H. Narayan et al.   Nature Chemistry

Late-stage C–H functionalization of complex alkaloids and drug molecules via intermolecular rhodium-carbenoid insertion

(2015) Jing He et al.   Nature Communications

Dehydrogenative α-Oxygenation of Ethers with an Iron Catalyst

(2014) Angela Gonzalez-de-Castro et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Efficient Benzylic and Aliphatic C–H Oxidation with Selectivity for Methylenic Sites Catalyzed by a Bioinspired Manganese Complex

(2014) Duyi Shen et al.   ORGANIC LETTERS

DFT Mechanistic Proposal of the Ruthenium Porphyrin-Catalyzed Allylic Amination by Organic Azides

(2014) Gabriele Manca et al.   ACS Catalysis

Aerobic Copper-Catalyzed Organic Reactions

(2013) Scott E. Allen et al.   CHEMICAL REVIEWS

Electronic Effects on Single-Site Iron Catalysts for Water Oxidation

(2013) Zoel Codolà et al.   CHEMISTRY-A EUROPEAN JOURNAL

Regioselective Oxidation of Nonactivated Alkyl C–H Groups Using Highly Structured Non-Heme Iron Catalysts

(2013) Laura Gómez et al.   JOURNAL OF ORGANIC CHEMISTRY

Asymmetric Epoxidation with H2O2 by Manipulating the Electronic Properties of Non-heme Iron Catalysts

(2013) Olaf Cussó et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalyst-Controlled Aliphatic C–H Oxidations with a Predictive Model for Site-Selectivity

(2013) Paul E. Gormisky et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Iron(IV)hydroxide pKa and the Role of Thiolate Ligation in C-H Bond Activation by Cytochrome P450

(2013) T. H. Yosca et al.   SCIENCE

Nonheme Iron Oxidant Formed in the Presence of H2O2 and Acetic Acid Is the Cyclic Ferric Peracetate Complex, Not a Perferryloxo Complex

(2013) Yong Wang et al.   ACS Catalysis

Selective Catalytic Oxidation of CH Bonds with Molecular Oxygen

(2012) Emil Roduner et al.   ChemCatChem

Directed Metal (Oxo) Aliphatic C–H Hydroxylations: Overriding Substrate Bias

(2012) Marinus A. Bigi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Oxidative Aliphatic C-H Fluorination with Fluoride Ion Catalyzed by a Manganese Porphyrin

(2012) W. Liu et al.   SCIENCE

Adding Aliphatic C-H Bond Oxidations to Synthesis

(2012) M. C. White   SCIENCE

Asymmetric Epoxidations with H2O2 on Fe and Mn Aminopyridine Catalysts: Probing the Nature of Active Species by Combined Electron Paramagnetic Resonance and Enantioselectivity Study

(2012) Oleg Y. Lyakin et al.   ACS Catalysis

Investigation of the Mechanism of Formation of a Thiolate-Ligated Fe(III)-OOH

(2011) Elaine Nam et al.   INORGANIC CHEMISTRY

Diverting non-haem iron catalysed aliphatic C–H hydroxylations towards desaturations

(2011) Marinus A. Bigi et al.   Nature Chemistry

Direct C−H Transformation via Iron Catalysis

(2010) Chang-Liang Sun et al.   CHEMICAL REVIEWS

Exchange-enhanced reactivity in bond activation by metal–oxo enzymes and synthetic reagents

(2010) Sason Shaik et al.   Nature Chemistry

Combined Effects on Selectivity in Fe-Catalyzed Methylene Oxidation

(2010) M. S. Chen et al.   SCIENCE

Cytochrome P450 Compound I: Capture, Characterization, and C-H Bond Activation Kinetics

(2010) J. Rittle et al.   SCIENCE

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

S K-edge XAS and DFT Calculations on Cytochrome P450: Covalent and Ionic Contributions to the Cysteine-Fe Bond and Their Contribution to Reactivity

(2009) Abhishek Dey et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Preparation and Characterization of a Microcrystalline Non-Heme FeIII(OOH) Complex Powder: EPR Reinvestigation of FeIII(OOH) Complexes—Improvement of the Perturbation Equations for theg Tensor of Low-Spin FeIII

(2008) Marlène Martinho et al.   CHEMISTRY-A EUROPEAN JOURNAL