Magnetization Slow Dynamics in Ferrocenium Complexes
| Autor: | Mei Ding, Mathieu Rouzières, Jeremy M. Smith, Martín Amoza, Joshua Telser, Wesley A. Hoffert, Tarik J. Ozumerzifon, David L. Tierney, Matthew P. Shores, Eliseo Ruiz, Anne K. Hickey, Maren Pink, Rodolphe Clérac |
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| Přispěvatelé: | Department of Chemistry, Indiana University, Indiana University [Bloomington], Indiana University System-Indiana University System, Roosevelt University, Department of Biological, Chemical, and Physical Sciences, Department of Chemistry and Biochemistry, Departament de Quimica Inorganica, Institut de Recerca de Quimica Teorica i Computational, Centre de recherches Paul Pascal (CRPP), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Department of Chemistry, Colorado State University, Colorado State University [Fort Collins] (CSU), Departament de Quimica Inorganica, Universitat de Barcelona (UB) |
| Rok vydání: | 2019 |
| Předmět: |
Electronic structure
Metalls de terres rares Estructura electrònica 010402 general chemistry 01 natural sciences Catalysis symbols.namesake Magnetization Ab initio quantum chemistry methods Magnetic properties single-molecule magnets Quantum Propietats magnètiques 010405 organic chemistry Chemistry ab initio calculations Organic Chemistry Relaxation (NMR) Rare earth metals [CHIM.MATE]Chemical Sciences/Material chemistry General Chemistry metallocenes electronic structure 0104 chemical sciences Crystallography Magnet Excited state symbols magnetic properties Raman spectroscopy |
| Zdroj: | Dipòsit Digital de la UB Universidad de Barcelona Chemistry-A European Journal Chemistry-A European Journal, Wiley-VCH Verlag, 2019, 25 (45), pp.10625-10632. ⟨10.1002/chem.201900799⟩ |
| ISSN: | 1521-3765 0947-6539 |
| Popis: | International audience; The single-molecule magnet (SMM) properties of a series of ferrocenium complexes, [Fe(h5-C5R5)2]+ (R=Me, Bn), are reported. In the presence of an applied dc field, the slow dynamics of the magnetization in [Fe(h5-C5Me5)2]BArF are revealed. Multireference quantum mechanical calculationsshow 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 forthe SMM properties. Similarly, the bulky ferrocenium complexes, [Fe(h5-C5Bn5)2]BF4 and [Fe(h5-C5Bn5)2]PF6, also exhibit magnetization slow dynamics, however an additional relaxation process is clearly detected for these analogous systems. |
| Databáze: | OpenAIRE |
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