Every reference with a DOI in the deposited reference list resolved to a known
work in Crossref or DataCite at the dated check, and none carried a retraction,
withdrawal, or removal notice.
The 60 checked references that resolve
resolves10.1021/cr00046a002Spin-state/stereochemical relationships in iron porphyrins: implications for the hemoproteins
resolves10.1039/a607413hDioxygen and carbon monoxide binding in dendritic iron(ii)porphyrins
resolves10.1021/ja00843a015Synthesis, stereochemistry, and structure-related properties of .alpha.,.beta.,.gamma.,.delta.-tetraphenylporphinatoiron(II)
resolves10.1063/1.436532Mössbauer effect study of the magnetic properties of <i>S</i>=1 ferrous tetraphenylporphyrin
resolves10.1021/ic50202a059Paramagnetic anisotropy, average magnetic susceptibility, and electronic structure of intermediate-spin S = 1 (5,10,15,20-tetraphenylporphyrin)iron(II)
resolves10.1021/ja00453a022Nuclear magnetic resonance investigation of magnetic and electronic properties of "intermediate spin" ferrous porphyrin complexes
resolves10.1063/1.439266Proton magnetic resonance characterization of the intermediate (<i>S</i>=1) spin state of ferrous porphyrins
resolves10.1063/1.1447902Electronic structure and bonding in unligated and ligated FeII porphyrins
resolves10.1021/jp9722115Equilibrium Geometries and Electronic Structure of Iron−Porphyrin Complexes: A Density Functional Study
resolves10.1021/jp001463uDFT Study of Structure and Vibrations in Low-Lying Spin States of Five-Coordinated Deoxyheme Model
resolves10.1002/qua.10043Structure and spin‐state energetics of an iron porphyrin model: An assessment of theoretical methods
resolves10.1021/jp070549lSimulation of Heme Using DFT + U: A Step toward Accurate Spin-State Energetics
resolves10.1021/jp806075bBinding of CO, NO, and O<sub>2</sub> to Heme by Density Functional and Multireference ab Initio Calculations
resolves10.1021/ct100082zDensity Functional Calculations of E2 and S<sub>N</sub>2 Reactions: Effects of the Choice of Density Functional, Basis Set, and Self-Consistent Iterations
resolves10.1021/ja00489a046Structural changes upon oxygenation of an iron(II)(porphyrinato)(imidazole) complex
resolves10.1021/ja00815a060Paramagnetic dioxygen complex of iron(II) derived from a picket fence porphyrin. Further models for hemoproteins
resolves10.1021/ja00839a026Picket fence porphyrins. Synthetic models for oxygen binding hemoproteins
resolves10.1021/ja00529a055Models 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
resolves10.1021/ja00804a054Reversible oxygen adduct formation in ferrous complexes derived from a picket fence porphyrin. Model for oxymyoglobin
resolves10.1002/qua.560280611Theoretical investigations of the electronic states of porphyrins. III. Low‐lying electronic states of porphinatoiron(II)
resolves10.1063/1.479687Theoretical study of the electronic ground state of iron(II) porphine. II
resolves10.1080/0026897031000109356The CASPT2 method in inorganic electronic spectroscopy: from ionic transition metal to covalent actinide complexes*
resolves10.1007/s00214-001-0300-3Reparameterization of hybrid functionals based on energy differences of states of different multiplicity
resolves10.1002/jcc.20458Assessment of the performance of density‐functional methods for calculations on iron porphyrins and related compounds
resolves10.1103/PhysRevB.33.8822Density-functional approximation for the correlation energy of the inhomogeneous electron gas
resolves10.1103/PhysRevB.37.785Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
resolves10.1063/1.477267Development and assessment of new exchange-correlation functionals
resolves10.1063/1.1347371A new parametrization of exchange–correlation generalized gradient approximation functionals
resolves10.1063/1.480951Simulation of delocalized exchange by local density functionals
resolves10.1063/1.1476309New exchange-correlation density functionals: The role of the kinetic-energy density
resolves10.1063/1.464913Density-functional thermochemistry. III. The role of exact exchange
resolves10.1063/1.478522Toward reliable density functional methods without adjustable parameters: The PBE0 model
resolves10.1063/1.475007Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
resolves10.1021/jp058212bEffects of Peripheral Substituents and Axial Ligands on the Electronic Structure and Properties of Cobalt Porphyrins
resolves10.1021/j100345a036Calculation of bond energies in compounds of heavy elements by a quasi-relativistic approach
resolves10.1021/jp0441442Electronic Ground States of Iron Porphyrin and of the First Species in the Catalytic Reaction Cycle of Cytochrome P450s
resolves10.1021/jp064091jSpin-Forbidden Ligand Binding to the Ferrous−Heme Group: Ab Initio and DFT Studies
resolves10.1063/1.2126975Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
resolves10.1021/ct0502763Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
resolves10.1007/s00214-007-0310-xThe M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
resolves10.1063/1.2370993A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
resolves10.1021/ct8005369Regularized Gradient Expansion for Atoms, Molecules, and Solids
resolves10.1063/1.3213193A new all-round density functional based on spin states and SN2 barriers
The 6 references without a DOI — listed, not checked
no DOI — not checkedWe use Por to refer to any porphyrin, regardless of substituents.
no DOI — not checkedCoordination Compounds of Porphyrins and Phthalocyanines
no DOI — not checkedIron Porphyrins
no DOI — not checkedref7/cit7
no DOI — not checkedADF 2009.01; SCM: Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, 2009; see alsohttp://www.scm.com.
no DOI — not checkedIt is stated in ref22that the change in L from 1-MeIm to 2-MeIm produces a ten-fold decrease in O2affinity to Fe; another ten-fold decrease occurs on replacing 2-MeIm with 1,2-Me2Im as the axial base. The latter trend is not supported by our calculations. In a more recent paper published by one of the same authors (ref24b), a figure shows a ten-fold decrease in the O2-bonding affinity from L = 1-MeIm to L = 1,2-Me2Im. This seems to indicate no change inEbond(Fe−O2) from L = 2-MeIm to L = 1,2-Me2Im.
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