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Mechanistic dichotomies in redox reactions of mononuclear metal–oxygen intermediates
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Equatorial Ligand Perturbations Influence the Reactivity of Manganese(IV)-Oxo Complexes
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Distinct Reactivity Differences of Metal Oxo and Its Corresponding Hydroxo Moieties in Oxidations: Implications from a Manganese(IV) Complex Having Dihydroxide Ligand
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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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Spectroscopic and Computational Investigations of a Mononuclear Manganese(IV)-Oxo Complex Reveal Electronic Structure Contributions to Reactivity
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Spectroscopic properties and reactivity of a mononuclear oxomanganese(iv) complex
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Crystallographic Evidence for a Sterically Induced Ferryl Tilt in a Non-Heme Oxoiron(IV) Complex that Makes it a Better Oxidant
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Lessons from Nature: A Bio-Inspired Approach to Molecular Design
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Structural Characterization of a Series of N5‐Ligated Mn IV ‐Oxo Species
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Using nature’s blueprint to expand catalysis with Earth-abundant metals
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Mn IV -Oxo complex of a bis(benzimidazolyl)-containing N5 ligand reveals different reactivity trends for Mn IV -oxo than Fe IV -oxo species
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Enhanced Redox Reactivity of a Nonheme Iron(V)–Oxo Complex Binding Proton
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Characterization of Monomeric Mn II/III/IV –Hydroxo Complexes from X- and Q-Band Dual Mode Electron Paramagnetic Resonance (EPR) Spectroscopy
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Heme and Nonheme High-Valent Iron and Manganese Oxo Cores in Biological and Abiological Oxidation Reactions
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Artificial nonheme iron and manganese oxygenases for enantioselective olefin epoxidation and alkane hydroxylation reactions
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Concerted proton–electron transfer reactions of manganese–hydroxo and manganese–oxo complexes
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Manganese–Oxygen Intermediates in O–O Bond Activation and Hydrogen-Atom Transfer Reactions
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Density‐functional thermochemistry. III. The role of exact exchange
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C−H Bond Activations by Metal Oxo Compounds
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A nonheme manganese( iv )–oxo species generated in photocatalytic reaction using water as an oxygen source
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ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT
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Statistical analysis of C–H activation by oxo complexes supports diverse thermodynamic control over reactivity
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Towards the online computer-aided design of catalytic pockets
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Differences in chemoselectivity in olefin oxidation by a series of non-porphyrin manganese(iv)-oxo complexes
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Kinetics of hydrogen abstraction by active metal hydroxo and oxo intermediates: revealing their unexpected similarities in the transition state
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Water as an Oxygen Source: Synthesis, Characterization, and Reactivity Studies of a Mononuclear Nonheme Manganese(IV) Oxo Complex
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High-spin Mn–oxo complexes and their relevance to the oxygen-evolving complex within photosystem II
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Bioinspired oxidations of aliphatic C–H groups with H2O2 in the presence of manganese complexes
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Evidence for a Precursor Complex in CH Hydrogen Atom Transfer Reactions Mediated by a Manganese(IV) Oxo Complex
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Proton-Coupled Electron Transfer in Molecular Electrocatalysis: Theoretical Methods and Design Principles
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Multifrequency high-field EPR investigation of a mononuclear manganese(iv) complex
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A Highly Reactive Mononuclear Non-Heme Manganese(IV)–Oxo Complex That Can Activate the Strong C–H Bonds of Alkanes
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Experimental Evidence for p K a -Driven Asynchronicity in C–H Activation by a Terminal Co(III)–Oxo Complex
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Theoretical Investigations into C–H Bond Activation Reaction by Nonheme Mn IV O Complexes: Multistate Reactivity with No Oxygen Rebound
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Models for Nonheme Iron Intermediates: Structural Basis for Tuning the Spin States of Fe(TPA) Complexes
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Beyond the classical thermodynamic contributions to hydrogen atom abstraction reactivity
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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
Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396
https://doi.org/10.1021/jp810292n
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Structure and Chemistry of Cytochrome P450
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How Does Tunneling Contribute to Counterintuitive H-Abstraction Reactivity of Nonheme Fe(IV)O Oxidants with Alkanes?
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Software update: the ORCA program system, version 4.0: Software update
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Theoretical studies on concerted versus two steps hydrogen atom transfer reaction by non-heme MnIV/IIIO complexes: how important is the oxo ligand basicity in the C–H activation step?
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Mononuclear nonheme iron( iv )–oxo and manganese( iv )–oxo complexes in oxidation reactions: experimental results prove theoretical prediction
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Thermodynamic basicity vs. kinetic basicity of diazoles (imidazoles and pyrazoles)
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Mn K-Edge X-ray Absorption Studies of Oxo- and Hydroxo-manganese(IV) Complexes: Experimental and Theoretical Insights into Pre-Edge Properties
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Hydrogen-Atom Abstraction Reactions by Manganese(V)- and Manganese(IV)-Oxo Porphyrin Complexes in Aqueous Solution
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Samb V ca: A Web Application for the Calculation of the Buried Volume of N-Heterocyclic Carbene Ligands
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Preparation and Properties of a Monomeric Mn IV −Oxo Complex
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