基于喹啉衍生物构筑的稀土单离子磁体的磁构关系与慢弛豫机理研究

Ln-based single-ion magnets have been the research hospot because of their potential applications. This project intends to study the magneto-structural correlation and slow magnetic relaxation mechanism of Ln-based single-ion magnets building from 4f and quinoline derivatives. This program will investigate the synthesis method and conditions, provide the theory and experiment examples for further designing and synthesizing of Ln-based single-ion magnets. The crystal structures and magnetic properties of the Ln-based single-ion magnets will be studied. In order to provide experiment basis and reference for the control of the structure and functions of the complexes, the magnetic-structure relationship of the Ln-based single-ion magnets will be systematically investigated through the modification ligands by introducing specific functional groups. Systematically investigate different geometry symmetry around the Ln(III) center on the magnetic behavior of Ln-based single-ion magnets. The ab initio and Density Functional Theory calculations are carried out, certifying the reasonableness of the theoretical treatments in obtaining valuable information for the interacting mechanisms and presenting new methodological clues and assessments, especially the slow magnetic relaxation in different systems are investigated. The program research is of great theoretical and practical significance in aspect of expanding and deepening the studies on the Ln-based single-ion magnets, and developing the single-ion magnets systems with application value.

稀土基单离子磁体因为其潜在的应用前景成为当前的研究热点。本项目拟以喹啉衍生物为配体，开展稀土基单离子磁体的磁构关系和慢弛豫机理的研究。具体研究稀土单离子磁体的合成方法与条件，探索组装规律，为进一步设计合成稀土单离子磁体提供理论和实验实例；研究稀土单离子磁体的晶体结构与磁学性能间的构效关系；通过配体修饰，引入具有特定功能的基团，研究配体结构对稀土单离子磁体结构及磁性能的影响，为调节稀土单离子磁体结构与弛豫行为提供实验依据和参考；系统的探索不同对称性的晶体场对稀土单离子磁体磁行为的调控规律；运用从头算和密度泛函理论等方法进行理论研究，获得影响稀土单离子磁体弛豫过程相关因素的信息，结合不同的理论模型，深入探讨慢弛豫的过程和机理，为进一步的实验提供有价值的理论依据。项目研究对拓展及深化稀土单离子磁体的研究，开发具有应用价值的单离子磁体具有重要的理论和实际意义。

本项目以喹啉衍生物为配体，开展镝基单离子磁体的磁构关系和慢弛豫机理的研究。系统研究了基于喹啉衍生物的镝基单离子磁体的合成方法与条件，为进一步设计合成镝基单离子磁体提供理论和实验实例。总结了镝基单离子磁体的晶体结构与磁学性能间的构效关系；通过配体修饰，引入具有特定功能的基团，总结了配体结构对镝基单离子磁体结构及磁性能的影响，为调节镝基单离子磁体结构与弛豫行为提供实验依据和参考；系统的研究不同对称性的晶体场对镝基单离子磁体磁行为的调控规律；运用从头算和密度泛函理论等方法进行理论研究，获得影响镝基单离子磁体弛豫过程相关因素的信息，深入探讨慢弛豫的过程和机理，为进一步的实验提供了有价值的理论依据。项目研究对拓展及深化镝基单离子磁体的研究，开发具有应用价值的单离子磁体具有重要的理论和实际意义。本项目合成配合物55例，共发表SCI论文23篇。获授权发明专利13项。协助培养研究生3名，独立培养在读研究生4名。