Herein, we report the synthesis, structure and magnetic properties of two mononuclear complexes of general formula [Dy(acac)₃(L)], where L = 2,2-dimethyl-1,3-dioxolo[4,5-f][1,10] phenanthroline (1) or 1,10-phenanthroline-5,6-dione (2), and acac⁻ = acetylacetonate anion. A distorted square-antiprismatic N₂O₆ environment around the central Dy(III) ion is formed by three acetylacetonate anions and a phenanthroline-type ligand. Both complexes display a single-molecule magnet (SMM) behavior at zero applied magnetic field. Modification of the peripheral part of ligands L provide substantial effects both on the magnetic relaxation barrier U_eff and on the quantum tunneling of magnetization (QTM). Ab initio quantum-chemical calculations are used to analyze the electronic structure and magnetic properties.

中文翻译：

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配体取代对单核 Dy(III) β-二酮配合物与菲咯啉基配体零场慢磁弛豫的影响

在此，我们报告了通式 [Dy(acac) ₃ (L)] 的两个单核配合物的合成、结构和磁性，其中 L = 2,2-dimethyl-1,3-dioxolo[4,5- f ] [1,10] 菲咯啉 ( 1 ) 或 1,10-菲咯啉-5,6-二酮 ( 2 )，以及 acac ^- = 乙酰丙酮阴离子。中心 Dy(III) 离子周围的扭曲方形反棱柱 N ₂ O ₆环境由三个乙酰丙酮阴离子和一个菲咯啉型配体形成。两种配合物在零外加磁场下均表现出单分子磁体 (SMM) 行为。配体 L 外围部分的修饰对磁弛豫势垒U均产生重大影响_eff和关于磁化的量子隧道效应 (QTM)。从头算量子化学计算用于分析电子结构和磁性。