Ding, MeiHickey, Anne K.Pink, MarenTelser, JoshuaTierney, David L.Amoza Dávila, MartínRouzières, MathieuOzumzerzifon, Tarik J.Hoffert, Wesley A.Shores, Matthew P.Ruiz Sabín, EliseoClérac, RodolpheSmith, Jeremy M.2020-04-162020-05-082019-05-080947-6539https://hdl.handle.net/2445/155528The Single-Molecule Magnet (SMM) properties of a series of ferrocenium complexes, [Fe(5-C5R5)2]+ (R = Me, Bn), are reported. In the presence of an applied dc field, the slow dynamics of the magnetization in [Fe(5-C5Me5)2]BArF are revealed. Multireference quantum mechanical calculations show a large energy difference between the ground and first excited states, excluding the commonly invoked, thermally activated (Orbach-like) mechanism of relaxation. In contrast, a detailed analysis of the relaxation time highlights that both direct and Raman processes are responsible for the SMM properties. Similarly, the bulky ferrocenium complexes, [Fe(5-C5Bn5)2]BF4 and [Fe(5-C5Bn5)2]PF6, also exhibit magnetization slow dynamics, however an additional relaxation process is clearly detected for these analogous systems.8 p.application/pdfeng(c) Wiley-VCH, 2019Metalls de terres raresPropietats magnètiquesEstructura electrònicaRare earth metalsMagnetic propertiesElectronic structureinfo:eu-repo/semantics/article6979582020-04-16info:eu-repo/semantics/openAccess