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The dioxygen adducts of iron and manganese porphyrins: electronic structure and binding energy

https://doi.org/10.1039/c8cp03078b
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Outgoing claims: the papers this work cites, builds on, or argues with.

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Binding of O2 and CO to Metal Porphyrin Anions in the Gas Phase
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Reactivity Descriptors for the Activity of Molecular MN4 Catalysts for the Oxygen Reduction Reaction
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Protonated Heme
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Dioxygen Binding to Protonated Heme in the Gas Phase, an Intermediate Between Ferric and Ferrous Heme
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The McClure and Weiss models of Fe–O2 bonding for oxyhemes, and the HbO2 + NO reaction
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Following nature—Theoretical studies on factors modulating catalytic activity of porphyrins
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CASSCF study on the FeO2 bond in a dioxygen heme complex
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Multiconfiguration perturbation theory with imaginary level shift
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Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling
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Cumulant Approximated Second-Order Perturbation Theory Based on the Density Matrix Renormalization Group for Transition Metal Complexes: A Benchmark Study
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Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory
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Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory
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GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction
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Toward Highly Accurate Spin State Energetics in First-Row Transition Metal Complexes: A Combined CASPT2/CC Approach
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Gas-Phase Ion Chemistry of Metalloporphyrin Anions with Molecular Oxygen: Probing the Influence of the Oxidation and Spin State of the Central Transition Metal by Experiment and Theory
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Significant van der Waals Effects in Transition Metal Complexes
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Dioxygen Activation by a Non-Heme Iron(II) Complex: Theoretical Study toward Understanding Ferric–Superoxo Complexes
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Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified?
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Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)
inferredcites →https://doi.org/10.1021/ic00139a027openalex-snapshot
Infrared spectra of molecular oxygen adducts of (tetraphenylporphyrinato)manganese(II) in argon matrixes
inferredcites →https://doi.org/10.1021/ic00210a022openalex-snapshot
Generalized molecular orbital calculations on transition-metal dioxygen complexes: model for manganese porphyrin
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Copper Corroles: the Question of Noninnocence
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Structure of a dioxygen adduct of (1-methylimidazole)-meso-tetrakis(.alpha.,.alpha.,.alpha.,.alpha.,-o-pivalamidophenyl)porphinatoiron(II). An iron dioxygen model for the heme component of oxymyoglobin
inferredcites →https://doi.org/10.1021/ic50187a057openalex-snapshot
Manganese(II) and chromium(II) porphyrin complexes: synthesis and characterization
inferredcites →https://doi.org/10.1021/ja00009a012openalex-snapshot
Resonance Raman spectra of two isomeric dioxygen adducts of iron(II) porphyrins and .pi.-cation radical and nonradical oxoferryl porphyrins produced in dioxygen matrixes: simultaneous observation of more than seven oxygen isotope sensitive bands
inferredcites →https://doi.org/10.1021/ja00377a044openalex-snapshot
Matrix isolation infrared spectra of oxy-tetraphenylporphyrinatoiron(II)
inferredcites →https://doi.org/10.1021/ja00466a047openalex-snapshot
Oxygen binding to manganese porphyrin. An ab initio calculation
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Manganese(II) porphyrin oxygen carriers. Equilibrium constants for the reaction of dioxygen with para-substituted meso-tetraphenylporphinatomanganese(II) complexes
inferredcites →https://doi.org/10.1021/ja00491a022openalex-snapshot
The dioxygen adducts of several manganese(II) porphyrins. Electron paramagnetic resonance studies
inferredcites →https://doi.org/10.1021/ja00529a055openalex-snapshot
Models for the active site of oxygen-binding hemoproteins. Dioxygen binding properties and the structures of (2-methylimidazole)-meso-tetra(.alpha.,.alpha.,.alpha.,.alpha.-o-pivalamidophenyl)porphyrinatoiron(II)-ethanol and its dioxygen adduct
inferredcites →https://doi.org/10.1021/ja00851a043openalex-snapshot
Synthetic oxygen carrier. Dioxygen adduct of a manganese porphyrin
inferredcites →https://doi.org/10.1021/ja3103583openalex-snapshot
Iron L-Edge X-ray Absorption Spectroscopy of Oxy-Picket Fence Porphyrin: Experimental Insight into Fe–O2 Bonding
inferredcites →https://doi.org/10.1021/ja5103103openalex-snapshot
A Five-Coordinate Heme Dioxygen Adduct Isolated within a Metal–Organic Framework
inferredcites →https://doi.org/10.1021/ja805434mopenalex-snapshot
Nature of the Fe−O2Bonding in Oxy-Myoglobin: Effect of the Protein
inferredcites →https://doi.org/10.1021/jacs.6b05251openalex-snapshot
Activation of Dioxygen by Iron and Manganese Complexes: A Heme and Nonheme Perspective
inferredcites →https://doi.org/10.1021/jp031064+openalex-snapshot
Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set
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New Relativistic ANO Basis Sets for Transition Metal Atoms
inferredcites →https://doi.org/10.1021/jp064091jopenalex-snapshot
Spin-Forbidden Ligand Binding to the Ferrous−Heme Group: Ab Initio and DFT Studies
inferredcites →https://doi.org/10.1021/jp400260uopenalex-snapshot
Effect of Distal Interactions on O2 Binding to Heme
inferredcites →https://doi.org/10.1021/jp802456eopenalex-snapshot
Nature of the Catalytic Centers of Porphyrin-Based Electrocatalysts for the ORR: A Correlation of Kinetic Current Density with the Site Density of Fe−N4 Centers
inferredcites →https://doi.org/10.1021/jp806075bopenalex-snapshot
Binding of CO, NO, and O2 to Heme by Density Functional and Multireference ab Initio Calculations
inferredcites →https://doi.org/10.1021/jp9722115openalex-snapshot
Equilibrium Geometries and Electronic Structure of Iron−Porphyrin Complexes: A Density Functional Study
inferredcites →https://doi.org/10.1038/203183a0openalex-snapshot
Nature of the Iron–Oxygen Bond in Oxyhæmoglobin
inferredcites →https://doi.org/10.1038/203183b0openalex-snapshot
Molecular Orbital Evidence for Weiss's Oxyhæmoglobin Structure
inferredcites →https://doi.org/10.1038/nchem.1667openalex-snapshot
Detection of different oxidation states of individual manganese porphyrins during their reaction with oxygen at a solid/liquid interface
inferredcites →https://doi.org/10.1039/b704871hopenalex-snapshot
The mechanism for the reversible oxygen addition to heme. A theoretical CASPT2 study
inferredcites →https://doi.org/10.1039/c3cp53683aopenalex-snapshot
Probing the electronic and geometric structure of ferric and ferrous myoglobins in physiological solutions by Fe K-edge absorption spectroscopy
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Comparative study of O2 dissociation on various metalloporphyrins
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Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
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DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes
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Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators
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Quantum-information analysis of electronic states of different molecular structures
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Density-functional approximation for the correlation energy of the inhomogeneous electron gas
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Density-matrix algorithms for quantum renormalization groups
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Density matrix formulation for quantum renormalization groups
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The density-matrix renormalization group
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The density matrix renormalization group for ab initio quantum chemistry
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Electronic Structure of Transition-Metal Complex Ions

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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