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通过结构修饰增强Tb(III)-Cu(II)单分子磁体性能

Enhancement of Tb(III) -Cu(II) Single-Molecule Magnet Performance through Structural Modification.

作者信息

Heras Ojea María José, Milway Victoria A, Velmurugan Gunasekaran, Thomas Lynne H, Coles Simon J, Wilson Claire, Wernsdorfer Wolfgang, Rajaraman Gopalan, Murrie Mark

机构信息

WestCHEM, School of Chemistry, University of Glasgow, University Avenue, Glasgow, G12 8QQ, UK.

Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, Maharashtra, 400 076, India.

出版信息

Chemistry. 2016 Aug 26;22(36):12839-48. doi: 10.1002/chem.201601971. Epub 2016 Aug 3.

DOI:10.1002/chem.201601971
PMID:27484259
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5008113/
Abstract

We report a series of 3d-4f complexes {Ln2 Cu3 (H3 L)2 Xn } (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] (H6 L) 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 magnetisation in the {Tb2 Cu3 (H3 L)2 Xn } complexes is seen by changing the auxiliary ligands (X=OAc(-) for NO3 (-) ). This leads to the largest reported relaxation barrier in zero applied dc field for a Tb/Cu-based single-molecule magnet. Ab initio CASSCF calculations performed on mononuclear Tb(III) models are employed to understand the increase in energy barrier and the calculations suggest that the difference stems from a change in the Tb(III) coordination environment (C4v versus Cs ).

摘要

我们报道了一系列使用2,2'-(丙烷-1,3-二亚氨基)双2-(羟甲基)丙烷-1,3-二醇前体配体的3d-4f配合物{Ln2Cu3(H3L)2Xn}(X = OAc(-)，Ln = Gd、Tb；或X = NO3(-)，Ln = Gd、Tb、Dy、Ho、Er)。除了Ln = Gd的配合物外，所有配合物在零外加直流磁场中均表现出缓慢的磁弛豫。通过改变辅助配体(X从OAc(-)变为NO3(-))，可以看到{Tb2Cu3(H3L)2Xn}配合物中磁化重取向的能垒有显著提高。这导致了基于Tb/Cu的单分子磁体在零外加直流磁场中报道的最大弛豫能垒。对单核Tb(III)模型进行的从头算CASSCF计算用于理解能垒的增加，计算表明差异源于Tb(III)配位环境的变化(C4v对Cs)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/292f/5008113/3a814491197c/CHEM-22-12839-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/292f/5008113/dceb56994c5c/CHEM-22-12839-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/292f/5008113/9f93fd81aa4b/CHEM-22-12839-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/292f/5008113/ecfd8a7a5f24/CHEM-22-12839-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/292f/5008113/9affae846966/CHEM-22-12839-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/292f/5008113/6f214e342fcb/CHEM-22-12839-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/292f/5008113/ad152a26c176/CHEM-22-12839-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/292f/5008113/af3c318b1f33/CHEM-22-12839-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/292f/5008113/e4045abf1420/CHEM-22-12839-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/292f/5008113/3a814491197c/CHEM-22-12839-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/292f/5008113/dceb56994c5c/CHEM-22-12839-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/292f/5008113/9f93fd81aa4b/CHEM-22-12839-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/292f/5008113/ecfd8a7a5f24/CHEM-22-12839-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/292f/5008113/9affae846966/CHEM-22-12839-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/292f/5008113/6f214e342fcb/CHEM-22-12839-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/292f/5008113/ad152a26c176/CHEM-22-12839-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/292f/5008113/af3c318b1f33/CHEM-22-12839-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/292f/5008113/e4045abf1420/CHEM-22-12839-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/292f/5008113/3a814491197c/CHEM-22-12839-g008.jpg

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