Single-ion magnetic anisotropy and isotropic magnetic couplings in the metal-organic framework Fe2(dobdc)

Rémi Maurice, Pragya Verma, Joseph M. Zadrozny, Sijie Luo, Joshua Borycz, Jeffrey R. Long, Donald G. Truhlar, Laura Gagliardi

Research output: Contribution to journalArticle

34 Scopus citations

Abstract

The metal-organic framework Fe2(dobdc) (dobdc4- = 2,5-dioxido-1,4-benzenedicarboxylate), often referred to as Fe-MOF-74, possesses many interesting properties such as a high selectivity in olefin/paraffin separations. This compound contains open-shell FeII ions with open coordination sites which may have large single-ion magnetic anisotropies, as well as isotropic couplings between the nearest and next nearest neighbor magnetic sites. To complement a previous analysis of experimental data made by considering only isotropic couplings [Bloch et al. Science 2012, 335, 1606], the magnitude of the main magnetic interactions are here assessed with quantum chemical calculations performed on a finite size cluster. It is shown that the single-ion anisotropy is governed by same-spin spin-orbit interactions (i.e., weak crystal-field regime), and that this effect is not negligible compared to the nearest neighbor isotropic couplings. Additional magnetic data reveal a metamagnetic behavior at low temperature. This effect can be attributed to various microscopic interactions, and the most probable scenarios are discussed.

Original languageEnglish (US)
Pages (from-to)9379-9389
Number of pages11
JournalInorganic chemistry
Volume52
Issue number16
DOIs
StatePublished - Aug 19 2013

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