Evidence of symmetry breaking in a Gd2 di-nuclear molecular polymer

A chiral 3D coordination compound, [Gd-2(L)(2)(ox)(2)(H2O)(2)], arranged around a dinuclear Gd unit has been characterized by X-ray photoemission and X-ray absorption measurements in the context of density functional theory studies. Core level photoemission of the Gd 5p multiplet splittings indicates that spin orbit coupling dominates over j-J coupling evident in the 5p core level spectra of Gd metal. Indications of spin-orbit coupling are consistent with the absence of inversion symmetry due to the ligand field. Density functional theory predicts antiferromagnet alignment of the Gd-2 dimers and a band gap of the compound consistent with optical absorption.