Fine-tuning of the spin-crossover properties of Fe(<scp>iii</scp>) complexes <i>via</i> ligand design
Daniel Vidal, Jordi Cirera, Jordi Ribas‐Ariño
Abstract
Electronic structure calculations are used to explore the ligand chemical space in two families of Fe( iii )-based spin-crossover molecules. The results allow for rational design of new members of such families with tailored transition temperatures.
Topics & Concepts
Spin crossoverLigand (biochemistry)CrossoverRational designChemical physicsMoleculeSpin (aerodynamics)Materials scienceChemistryNanotechnologyCondensed matter physicsPhysicsThermodynamicsComputer scienceOrganic chemistryBiochemistryArtificial intelligenceReceptorMagnetism in coordination complexesMetal complexes synthesis and propertiesPorphyrin and Phthalocyanine Chemistry