Understanding electrostatics and covalency effects in highly anisotropic organometallic sandwich dysprosium complexes [Dy(C<sub><i>m</i></sub>R<sub><i>m</i></sub>)<sub>2</sub>] (where R = H, SiH<sub>3</sub>, CH<sub>3</sub> and <i>m</i> = 4 to 9): a computational perspective
Ibtesham Tarannum, Shruti Moorthy, Saurabh Kumar Singh
Abstract
Unravelling the electrostatics and 4f-ligand covalency in fine-tuning the magnetic anisotropy of organometallic sandwiched Dy( iii )-based single molecule magnets using first principles calculations.
Topics & Concepts
ChemistryDysprosiumComplete active spaceCrystallographyLigand (biochemistry)Ligand field theoryValence (chemistry)Ab initioGround stateExcited stateDensity functional theoryComputational chemistryAtomic physicsIonPhysicsInorganic chemistryBasis setBiochemistryOrganic chemistryReceptorMagnetism in coordination complexesLanthanide and Transition Metal ComplexesMetal complexes synthesis and properties