Rational Design of a Confacial Pentaoctahedron: Anisotropic Exchange in a Linear Zn^II Fe^III Fe^III Fe^III Zn^II Complex.

ABSTRACT: The first confacial pentaoctahedron comprised of transition metal ions namely Zn^II Fe^III _A Fe^III _B Fe^III _A Zn^II has been synthesized by using a dinucleating nonadentate ligand. The face-sharing bridging mode enforces short Zn^II ⋅⋅⋅Fe^III _A and Fe^III _A ⋅⋅⋅Fe^III _B distances of 2.83 and 2.72 Å, respectively. Ab-initio CASSCF/NEVPT2 calculations provide significant negative zero-field splittings for Fe^III _A and Fe^III _B with |D_A |>|D_B | with the main component along the C₃ axis. Hence, a spin-Hamiltonian comprised of anisotropic exchange, zero-field, and Zee

SUBMITTER: Walleck S 

PROVIDER: S-EPMC8596665 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature