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Magnetization Slow Dynamics in Ferrocenium Complexes
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DOI：10.1002/chem.201900799.png)
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Abstract
En 中文
The single-molecule magnet (SMM) properties of a series of ferrocenium complexes, [Fe(eta(5)-C5R5)(2)](+) (R=Me, Bn), are reported. In the presence of an applied dc field, the slow dynamics of the magnetization in [Fe(eta(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(eta(5)-C5Bn5)(2)]BF4 and [Fe(eta(5)-C5Bn5)(2)]PF6, also exhibit magnetization slow dynamics, however an additional relaxation process is clearly detected for these analogous systems.
Keywords:
ab initio calculations
electronic structure
magnetic properties
metallocenes
single-molecule magnets
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