Accurate calculation of spin-state energy gaps in Fe(<scp>iii</scp>) spin-crossover systems using density functional methods
Daniel Vidal, Jordi Cirera, Jordi Ribas‐Ariño
Abstract
= 1/2) states of Fe(III) complexes. Using a dataset of 24 different Fe(III) hexacoordinated complexes, it is demonstrated that the B3LYP* functional is an excellent choice not only for predicting spin-state energy gaps for Fe(III) complexes undergoing spin-transitions but also for discriminating Fe(III) complexes that are either low- or high-spin in the whole range of temperatures. Our benchmark study has led to the identification of a very versatile Fe(III) compound whose SCO properties can be engineered upon changing a single axial ligand. Overall, this work demonstrates that B3LYP* is a reliable functional for screening new spin-crossover systems with tailored properties.
Topics & Concepts
Spin crossoverSpin statesSpin (aerodynamics)Density functional theoryLigand (biochemistry)ChemistryCrossoverBenchmark (surveying)Materials scienceChemical physicsCondensed matter physicsComputational chemistryCrystallographyPhysicsThermodynamicsInorganic chemistryComputer scienceGeodesyBiochemistryReceptorGeographyArtificial intelligenceMagnetism in coordination complexesMetal-Catalyzed Oxygenation MechanismsLanthanide and Transition Metal Complexes