NDLI: Ising-type magnetic anisotropy and single molecule magnet behaviour in mononuclear trigonal bipyramidal Co(ii) complexes

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Ising-type magnetic anisotropy and single molecule magnet behaviour in mononuclear trigonal bipyramidal Co(ii) complexes

Content Provider	Royal Society of Chemistry (RSC)
Author	Guihéry, Nathalie Barra, Anne-Laure Mallah, Talal Batchelor, Luke J. Ruamps, Renaud Zakhia, Georges Wernsdorfer, W. Guillot, Régis
Copyright Year	2014
Abstract	The magnetic anisotropy of two pentacoordinate trigonal bipyramidal (C3v symmetry) Co(II) complexes, [Co(Me6tren)Cl]ClO4 (1) and [Co(Me6tren)Br]Br (2), was investigated and analysed by magnetic studies, high field multifrequency electron paramagnetic resonance (EPR) and ab initio calculations. Negative D parameters expressing an Ising-type anisotropy (easy axis of magnetization) were found experimentally for both complexes. Calculations led to D values very close to the experimental ones, which allows a robust rationalisation of the magnetic anisotropy in these complexes. The wavefunctions of the ground and the first four excited states reveal that they are strongly multideterminantal i.e. linear combinations of several determinants. The most important contribution to the spin orbit coupling between the ground and lowest excited states stabilizes the largest MS = ±3/2 components of the S = 3/2 state and therefore brings a large negative contribution to D. The analysis of the difference between the magnitudes of the anisotropy of the two complexes led to the conclusion that a large Ising anisotropy is preferred when weak σ-donating ligands are in the equatorial plane and strong π-donating ones are in axial positions; thus providing an efficient tool to chemists to predict the magnetic anisotropy in these types of complexes. The investigation of the magnetic behaviour of a single crystal of 1 by micro-SQUID shows, as expected, the presence of an easy axis of magnetization. The magnetic behaviour is consistent with quantum tunnelling of the magnetization mediated by intermolecular three-dimensional antiferromagnetic exchange interactions. Upon dilution of the Co(II) molecules in the isostructural Zn(II) compound, a blocking of the magnetization below 2 K is demonstrated; it results in an opening of the magnetization hysteresis loop in zero applied magnetic field.
Starting Page	3418
Ending Page	3424
Page Count	7
File Format	HTM / HTML PDF
ISSN	20416520
Volume Number	5
Issue Number	9
Journal	Chemical Science
DOI	10.1039/c4sc00984c
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Antiferromagnetism Trigonal bipyramidal molecular geometry Orbit Anisotropy EPR Magnetic anisotropy Electron paramagnetic resonance Magnetic field Hysteresis Ab initio quantum chemistry methods Equator
Content Type	Text
Resource Type	Article
Subject	Chemistry

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