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Issue 59, 2018
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Chemical and in silico tuning of the magnetisation reversal barrier in pentagonal bipyramidal Dy(III) single-ion magnets

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Abstract

Two new air-stable axial Dy(III) single-ion magnets, [Dy(H2O)5(HMPA)2]Cl3·HMPA·H2O (1) and [Dy(H2O)5(HMPA)2]I3·2HMPA (2) (HMPA = hexamethylphosphoramide), exhibit magnetic hysteresis which remains open up to 9 K for 1@Y and 10 K for 2@Y, respectively. Ab initio calculations, using step-by-step elimination of fragments to generate a series of model complexes, reveal that the secondary coordination sphere plays a key role in controlling the magnetisation reversal barrier and predict that the removal of outer-sphere molecules and anions will enhance the barrier further.

Graphical abstract: Chemical and in silico tuning of the magnetisation reversal barrier in pentagonal bipyramidal Dy(iii) single-ion magnets

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Publication details

The article was received on 16 May 2018, accepted on 03 Jul 2018 and first published on 10 Jul 2018


Article type: Communication
DOI: 10.1039/C8CC03929A
Citation: Chem. Commun., 2018,54, 8273-8276
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    Chemical and in silico tuning of the magnetisation reversal barrier in pentagonal bipyramidal Dy(III) single-ion magnets

    A. B. Canaj, M. K. Singh, C. Wilson, G. Rajaraman and M. Murrie, Chem. Commun., 2018, 54, 8273
    DOI: 10.1039/C8CC03929A

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