Enhanced dielectricity coupled to spin-crossover in a one-dimensional polymer iron(<scp>ii</scp>) incorporating tetrathiafulvalene
Ya‐Ru Qiu, Long Cui, Peiyu Cai, Fei Yu, Mohamedally Kurmoo, Chanel F. Leong, Deanna M. D’Alessandro, Jing‐Lin Zuo
Abstract
octahedron in the HS state. Density functional theory (DFT) calculations reveal a concerted electronic charge and spin change represented by the Mülliken charge of the Fe and the magnitude and direction of the dipole moment which substantiate the experimental observations.
Topics & Concepts
CrossoverTetrathiafulvalenePolymerSpin crossoverMaterials scienceChemistryPhysicsCondensed matter physicsComputer scienceOrganic chemistryMoleculeArtificial intelligenceMagnetism in coordination complexesOrganic and Molecular Conductors ResearchElectron Spin Resonance Studies