Symmetry Breaking in a Triferrous Extended Metal Atom Chain.

ABSTRACT: Semilocal and random phase approximation (RPA) density functional theory (DFT) and complete active space (CASSCF + NEVPT2) methodologies were applied to investigate a new class of extended metal atom chain (EMAC) complexes. A novel triferrous complex has been synthesized recently that does not utilize the usual 2,2'-dipyridylamine (dpa) ligand framework, which essentially always results in a tetragonal coordination environment and general formula M₃(dpa)₄X₂, where X is an anion. Instead, the triferrous complex utilizes a dianionic, 2,6-bis(trimethylsilylamido)pyridine ligand (L^2-) resulting in the formation of trigonal complexes with general formula Fe₃L₃. To better understand the electronic struc

SUBMITTER: Bates JE 

PROVIDER: S-EPMC11497207 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature