Influence of the supramolecular architecture on the magnetic properties of a DyIII single-molecule magnet: an ab initio investigation
Single-crystal angular-resolved magnetometry and wavefunction-based calculations have been used to reconsider the magnetic properties of a recently reported DyIII-based single-molecule magnet, namely [Dy(hfac)3(L1)] with hfac− = 1,1,1,5,5,5-hexafluoroacetylacetonate and L1 = 2-(4,5-bis(propylthio)-1...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Beilstein-Institut
2014-11-01
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| Series: | Beilstein Journal of Nanotechnology |
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| Online Access: | https://doi.org/10.3762/bjnano.5.236 |
| _version_ | 1818565772581011456 |
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| author | Julie Jung Olivier Cador Kevin Bernot Fabrice Pointillart Javier Luzon Boris Le Guennic |
| author_facet | Julie Jung Olivier Cador Kevin Bernot Fabrice Pointillart Javier Luzon Boris Le Guennic |
| author_sort | Julie Jung |
| collection | DOAJ |
| description | Single-crystal angular-resolved magnetometry and wavefunction-based calculations have been used to reconsider the magnetic properties of a recently reported DyIII-based single-molecule magnet, namely [Dy(hfac)3(L1)] with hfac− = 1,1,1,5,5,5-hexafluoroacetylacetonate and L1 = 2-(4,5-bis(propylthio)-1,3-dithiol-2-ylidene)-6-(pyridin-2-yl)-5H-[1,3]dithiolo[4',5':4,5]benzo[1,2-d]imidazole. The magnetic susceptibility and magnetization at low temperature are found to be strongly influenced by supramolecular interactions. Moreover, taking into account the hydrogen-bond networks in the calculations allows to explain the orientation of the magnetic axes. This strongly suggests that hydrogen bonds play an important role in the modulation of the electrostatic environment around the DyIII center that governs the nature of its magnetic ground-state and the orientation of its anisotropy axes. We thus show here that SMM properties that rely on supramolecular organization may not be transferable into single-molecule devices. |
| first_indexed | 2024-12-14T01:45:18Z |
| format | Article |
| id | doaj.art-1f4054b7f6404c16abbb4e60aadce709 |
| institution | Directory Open Access Journal |
| issn | 2190-4286 |
| language | English |
| last_indexed | 2024-12-14T01:45:18Z |
| publishDate | 2014-11-01 |
| publisher | Beilstein-Institut |
| record_format | Article |
| series | Beilstein Journal of Nanotechnology |
| spelling | doaj.art-1f4054b7f6404c16abbb4e60aadce7092022-12-21T23:21:35ZengBeilstein-InstitutBeilstein Journal of Nanotechnology2190-42862014-11-01512267227410.3762/bjnano.5.2362190-4286-5-236Influence of the supramolecular architecture on the magnetic properties of a DyIII single-molecule magnet: an ab initio investigationJulie Jung0Olivier Cador1Kevin Bernot2Fabrice Pointillart3Javier Luzon4Boris Le Guennic5Institut des Sciences Chimiques de Rennes, UMR 6226 CNRS - Université de Rennes 1, 263 Avenue du Général Leclerc, 35042 Rennes Cedex, FranceInstitut des Sciences Chimiques de Rennes, UMR 6226 CNRS - Université de Rennes 1, 263 Avenue du Général Leclerc, 35042 Rennes Cedex, FranceINSA, ISCR, UMR 6226, Université Européenne de Bretagne, 35708 Rennes, FranceInstitut des Sciences Chimiques de Rennes, UMR 6226 CNRS - Université de Rennes 1, 263 Avenue du Général Leclerc, 35042 Rennes Cedex, FranceInstituto de Ciencia de Materiales de Aragon, CSIC–Universidad de Zaragoza, Pedro Cerbuna 12, 50009 Zaragoza, SpainInstitut des Sciences Chimiques de Rennes, UMR 6226 CNRS - Université de Rennes 1, 263 Avenue du Général Leclerc, 35042 Rennes Cedex, FranceSingle-crystal angular-resolved magnetometry and wavefunction-based calculations have been used to reconsider the magnetic properties of a recently reported DyIII-based single-molecule magnet, namely [Dy(hfac)3(L1)] with hfac− = 1,1,1,5,5,5-hexafluoroacetylacetonate and L1 = 2-(4,5-bis(propylthio)-1,3-dithiol-2-ylidene)-6-(pyridin-2-yl)-5H-[1,3]dithiolo[4',5':4,5]benzo[1,2-d]imidazole. The magnetic susceptibility and magnetization at low temperature are found to be strongly influenced by supramolecular interactions. Moreover, taking into account the hydrogen-bond networks in the calculations allows to explain the orientation of the magnetic axes. This strongly suggests that hydrogen bonds play an important role in the modulation of the electrostatic environment around the DyIII center that governs the nature of its magnetic ground-state and the orientation of its anisotropy axes. We thus show here that SMM properties that rely on supramolecular organization may not be transferable into single-molecule devices.https://doi.org/10.3762/bjnano.5.236ab initio calculationsdysprosiummagnetic propertiessingle-molecule magnetssupramolecular effects |
| spellingShingle | Julie Jung Olivier Cador Kevin Bernot Fabrice Pointillart Javier Luzon Boris Le Guennic Influence of the supramolecular architecture on the magnetic properties of a DyIII single-molecule magnet: an ab initio investigation Beilstein Journal of Nanotechnology ab initio calculations dysprosium magnetic properties single-molecule magnets supramolecular effects |
| title | Influence of the supramolecular architecture on the magnetic properties of a DyIII single-molecule magnet: an ab initio investigation |
| title_full | Influence of the supramolecular architecture on the magnetic properties of a DyIII single-molecule magnet: an ab initio investigation |
| title_fullStr | Influence of the supramolecular architecture on the magnetic properties of a DyIII single-molecule magnet: an ab initio investigation |
| title_full_unstemmed | Influence of the supramolecular architecture on the magnetic properties of a DyIII single-molecule magnet: an ab initio investigation |
| title_short | Influence of the supramolecular architecture on the magnetic properties of a DyIII single-molecule magnet: an ab initio investigation |
| title_sort | influence of the supramolecular architecture on the magnetic properties of a dyiii single molecule magnet an ab initio investigation |
| topic | ab initio calculations dysprosium magnetic properties single-molecule magnets supramolecular effects |
| url | https://doi.org/10.3762/bjnano.5.236 |
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