Enhancement of TbIII-CuII Single-molecule magnet performance through structural modification
Enhancement of TbIII-CuII Single-molecule magnet performance through structural modification
We report a series of 3d–4f complexes {Ln2Cu3(H3L)2Xn} (X=OAc¢, Ln=Gd, Tb or X=NO3 ¢, Ln=Gd, Tb, Dy, Ho, Er) using the 2,2’-(propane-1,3-diyldiimino)bis[2 (hydroxylmethyl)propane-1,3-diol] (H6L) pro-ligand. All complexes, except that in which Ln=Gd, show slow magnetic
relaxation in zero applied dc field. A remarkable improvement of the energy barrier to reorientation of the magnetisationin the {Tb2Cu3(H3L)2Xn} complexes is seen by changing the auxiliary ligands (X=OAc¢ for NO3 ¢). This leads to thelargest reported relaxation barrier in zero applied dc field for a Tb/Cu-based single-molecule magnet. Ab initio CASSCF calculations performed on mononuclear TbIII models are employed to understand the increase in energy barrier and the calculations suggest that the difference stems from a change in the TbIII coordination environment (C4v versus Cs)
12839-12848
Heras Ojea, María José
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Milway, Victoria A.
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Velmurugan, Gunasekaran
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Thomas, Lynne H.
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Coles, Simon
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Wilson, Claire
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Wernsdorfer, Wolfgang
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Rajaraman, Gopalan
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Murrie, Mark
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Heras Ojea, María José
507f2fb4-1739-4074-9649-e87cc37b68fc
Milway, Victoria A.
2654e792-8234-4462-8ec0-be5764e250c0
Velmurugan, Gunasekaran
3b9877ba-aa7d-48cc-a93b-7730c5ddd146
Thomas, Lynne H.
ead911d3-9d73-4a6d-8b96-c9f37491a0ef
Coles, Simon
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Wilson, Claire
6be18134-9a9f-4d19-8197-0593a648773f
Wernsdorfer, Wolfgang
9c041513-34d5-475f-9197-1e910260fc10
Rajaraman, Gopalan
d80096ab-dd26-4667-b1e2-78546262bcec
Murrie, Mark
811141e4-7c0a-45a6-afbb-d2bf22aa3bc4
Heras Ojea, María José, Milway, Victoria A., Velmurugan, Gunasekaran, Thomas, Lynne H., Coles, Simon, Wilson, Claire, Wernsdorfer, Wolfgang, Rajaraman, Gopalan and Murrie, Mark
(2016)
Enhancement of TbIII-CuII Single-molecule magnet performance through structural modification.
Chemistry - A European Journal, 22 (36), .
(doi:10.1002/chem.201601971).
Abstract
We report a series of 3d–4f complexes {Ln2Cu3(H3L)2Xn} (X=OAc¢, Ln=Gd, Tb or X=NO3 ¢, Ln=Gd, Tb, Dy, Ho, Er) using the 2,2’-(propane-1,3-diyldiimino)bis[2 (hydroxylmethyl)propane-1,3-diol] (H6L) pro-ligand. All complexes, except that in which Ln=Gd, show slow magnetic
relaxation in zero applied dc field. A remarkable improvement of the energy barrier to reorientation of the magnetisationin the {Tb2Cu3(H3L)2Xn} complexes is seen by changing the auxiliary ligands (X=OAc¢ for NO3 ¢). This leads to thelargest reported relaxation barrier in zero applied dc field for a Tb/Cu-based single-molecule magnet. Ab initio CASSCF calculations performed on mononuclear TbIII models are employed to understand the increase in energy barrier and the calculations suggest that the difference stems from a change in the TbIII coordination environment (C4v versus Cs)
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Heras-Ojea_et_al-2016-Chemistry_-_A_European_Journal.pdf
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Accepted/In Press date: 27 April 2016
e-pub ahead of print date: 3 August 2016
Organisations:
Characterisation and Analytics, Organic Chemistry: SCF
Identifiers
Local EPrints ID: 402097
URI: http://eprints.soton.ac.uk/id/eprint/402097
ISSN: 0947-6539
PURE UUID: d3c02bf7-a607-4174-b93a-96e5002f2f2a
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Date deposited: 31 Oct 2016 11:22
Last modified: 16 Mar 2024 03:05
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Contributors
Author:
María José Heras Ojea
Author:
Victoria A. Milway
Author:
Gunasekaran Velmurugan
Author:
Lynne H. Thomas
Author:
Claire Wilson
Author:
Wolfgang Wernsdorfer
Author:
Gopalan Rajaraman
Author:
Mark Murrie
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