Dipole Switching by Intramolecular Electron Transfer in Single-Molecule Magnetic Complex [Mn₁₂O₁₂(O₂CR)₁₆(H₂O)₄]

Intramolecular electron transfer in single-molecule magnetic complex [Mn₁₂O₁₂(O₂CR)₁₆ (H₂O)₄] for R = -H, -CH_3, -CHCl₂, -CH₂Cl, -C₆H₄F ligands as a mechanism for switching of the dipole moment of the molecule is studied. We use the density functional theory with onsite Coulomb energy correction (DFT+U) to calculate localized states. We find that the extra electron can only localize on alternating Mn sites of the outer ring and all sites in the core. The lowest energy path for an electron going across the molecule is through the localized states in the core Mn atoms. In this talk we will discuss energetics, geometry, ligands and water isomer configuration, and effect of electric field due to counterion.