WestCHEM, School of Chemistry, University of Glasgow, University Avenue, Glasgow, G12 8QQ, UK.
Chem Commun (Camb). 2018 Jul 19;54(59):8273-8276. doi: 10.1039/c8cc03929a.
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.
两个新的空气稳定轴向 Dy(iii)单离子磁体，[Dy(H2O)5(HMPA)2]Cl3·HMPA·H2O（1）和[Dy(H2O)5(HMPA)2]I3·2HMPA（2）（HMPA=六甲基磷酰胺），表现出磁滞，分别在 9 K 时为 1@Y 和在 10 K 时为 2@Y 时仍然开放。从头算计算，通过逐步消除片段来生成一系列模型配合物，表明次级配位球在控制磁化反转势垒中起着关键作用，并预测去除外球分子和阴离子将进一步提高势垒。
