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

Canaj, A. B. , Singh, M. K., Wilson, C. , Rajaraman, G. and Murrie, M. (2018) Chemical and in silico tuning of the magnetisation reversal barrier in pentagonal bipyramidal Dy(III) single-ion magnets. Chemical Communications, 54(59), pp. 8273-8276. (doi:10.1039/C8CC03929A) (PMID:29989637)

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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.

Item Type:Articles
Additional Information:The UK Engineering and Physical Sciences Research Council are thanked for financial support (grant ref. EP/N01331X/1). G.R. thanks the SERB (EMR/2014/00024) and INSA for funding. MKS thanks UGC-India for fellowship.
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Wilson, Dr Claire and Tsanai, Mr Angelos and Murrie, Professor Mark
Authors: Canaj, A. B., Singh, M. K., Wilson, C., Rajaraman, G., and Murrie, M.
College/School:College of Science and Engineering > School of Chemistry
Journal Name:Chemical Communications
Publisher:Royal Society of Chemistry
ISSN:1359-7345
ISSN (Online):1364-548X
Published Online:10 July 2018
Copyright Holders:Copyright © 2018 The Royal Society of Chemistry
First Published:First published in Chemical Communications 54(59): 8273-8276
Publisher Policy:Reproduced under a Creative Commons License

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Project CodeAward NoProject NamePrincipal InvestigatorFunder's NameFunder RefLead Dept
696981Putting the Squeeze on Molecule-Based MagnetsMark MurrieEngineering and Physical Sciences Research Council (EPSRC)EP/N01331X/1CHEM - CHEMISTRY