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The Accuracy of Geometries for Iron Porphyrin Complexes from Density Functional Theory

41/41 checkable references clean · checked 2026-07-23

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The 41 checked references that resolve

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Molecular structures and electron distributions of higher-valent iron and manganese porphyrins: Density functional theory calculations and some preliminary open-shell coupled-cluster results

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Spin-Forbidden Ligand Binding to the Ferrous−Heme Group: Ab Initio and DFT Studies

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Multiplet splittings and other properties from density functional theory: an assessment in iron–porphyrin systems

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Geometries of Transition-Metal Complexes from Density-Functional Theory

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Electronic Configuration of High-Spin Imidazole-Ligated Iron(II) Octaethylporphyrinates

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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

resolves10.1016/j.bbrc.2005.07.193

Reactivity of a new class of P450 enzyme models

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Molecular stereochemistry of low-spin five-coordinate phenyl(meso-tetraphenylporphyrinato)iron(III)

resolves10.1021/ic061463u

New Insights on the Electronic and Molecular Structure of Cyanide-Ligated Iron(III) Porphyrinates

resolves10.1016/S0162-0134(99)00217-2

Generation of oxoiron(IV) tetramesitylporphyrin π-cation radical complexes by m-CPBA oxidation of ferric tetramesitylporphyrin derivatives in butyronitrile at −78 °C. Evidence for the formation of six-coordinate oxoiron(IV) tetramesitylporphyrin π-cation radical complexes FeIV=O(tmp )X (X=Cl−, Br−), by Mössbauer and X-ray absorption spectroscopy

resolves10.1021/ja00294a029

Alternative iron-dioxygen bond lengths in dioxygen adducts of iron porphyrins: implications for hemoglobin cooperativity

resolves10.1021/cr030722j

Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes

resolves10.1021/jp803854v

Prediction of Activation Energies for Aromatic Oxidation by Cytochrome P450

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Electronic structure calculations on workstation computers: The program system turbomole

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On the role of the axial ligand in heme proteins: a theoretical study

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O2-binding to heme: electronic structure and spectrum of oxyheme, studied by multiconfigurational methods

resolves10.1016/j.jinorgbio.2005.02.013

Erratum to “O2-binding to heme: electronic structure and spectrum of oxyheme, studied by multiconfigurational methods” [J. Inorg. Biochem. 99(1) (2004) 45–54]

resolves10.1103/PhysRevA.38.3098

Density-functional exchange-energy approximation with correct asymptotic behavior

resolves10.1103/PhysRevB.33.8822

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

resolves10.1103/PhysRevB.45.13244

Accurate and simple analytic representation of the electron-gas correlation energy

resolves10.1103/PhysRevLett.77.3865

Generalized Gradient Approximation Made Simple

resolves10.1103/PhysRevB.37.785

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

resolves10.1063/1.464913

Density-functional thermochemistry. III. The role of exact exchange

resolves10.1063/1.472933

Rationale for mixing exact exchange with density functional approximations

resolves10.1063/1.1626543

Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes

resolves10.1063/1.475007

Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals

resolves10.1002/jcc.20495

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

resolves10.1021/jm060551l

Prediction of Activation Energies for Hydrogen Abstraction by Cytochrome P450

resolves10.1063/1.463096

Fully optimized contracted Gaussian basis sets for atoms Li to Kr

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Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

resolves10.1007/BF00533485

The influence of polarization functions on molecular orbital hydrogenation energies

resolves10.1063/1.444267

Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements

resolves10.1039/b508541a

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

resolves10.1063/1.448975

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

resolves10.1021/jp027566p

Theoretical Prediction of the Co−C Bond Strength in Cobalamins

resolves10.1007/s00775-002-0413-8

The importance of porphyrin distortions for the ferrochelatase reaction

resolves10.1021/jp0705931

Assessment of Density Functional Theory Methods for the Computation of Heats of Formation and Ionization Potentials of Systems Containing Third Row Transition Metals

resolves10.1016/0009-2614(95)00838-U

Auxiliary basis sets to approximate Coulomb potentials (Chem. Phys. Letters 240 (1995) 283-290)

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Auxiliary basis sets to approximate Coulomb potentials

The 1 reference without a DOI — listed, not checked

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