Predicting spin states of iron porphyrins with DFT methods including crystal packing effects and thermodynamic corrections
Mariusz Radoń
Abstract
porphyrins. The present approach, which can be generalized to other transition metal complexes, is not only useful in method benchmarking, but also sheds light on the interpretations of experimental data for metalloporphyrins, which are important models to understand the electronic properties of heme proteins.
Topics & Concepts
Bioinorganic chemistryCrystal (programming language)Spin (aerodynamics)Spin statesTransition metalChemistryMetalQuantum chemicalQuantum chemistryChemical physicsCondensed matter physicsComputational chemistryMaterials scienceCrystal structureCrystallographyPhysicsThermodynamicsMoleculeSupramolecular chemistryStereochemistryCatalysisOrganic chemistryComputer scienceProgramming languagePorphyrin and Phthalocyanine ChemistryMetal-Catalyzed Oxygenation MechanismsPhotosynthetic Processes and Mechanisms