Electron Paramagnetic Resonance and Magnetic Studies of Paramagnetic F-Block Metal Complexes

本项目涉及开发新的实验方法，使系统地研究含有环戊二基配体的f元素有机金属配合物(即M(CP)3)在化学键上的共价程度。它还旨在使用磁学和EPR技术来获得关于自旋动力学、量子相干性质和磁性行为的信息，以期探索它们在量子信息存储和处理中的用途。具体目标是：(I)通过磁性测量和连续波(CW)EPR谱探索MIII(Cp-R)3和[MII(Cp-R)]K型配合物的磁性行为；(Ii)通过现代自旋-回波EPR方法(即ESEEM；瞬时章动)测量自旋相干和自旋晶格驰豫；(Iii)通过使用CW-EPR、HYSCORE和Endor技术量化超精细相互作用，确定金属-配体键的共价程度；(4)使用EasySpin、XSophe、PHI等特定软件对化合物的磁性和EPR数据进行建模。(5)比较和解释(1)-(4)中获得的结果，以了解化合物的性质：共价；电子结构；量子行为；(6)利用(5)中获得的知识设计未来的材料。

This project concerns the development of novel experimental methods that enable a systematic study of the extent of covalency in the chemical bonding of f-element organometallic complexes containing cyclopentadinyl ligands (i.e. M(Cp)3). It also aims to use magnetic and EPR techniques to gain information on spin dynamics, quantum coherence properties, and magnetic behaviours, with a view of probing their utility for quantum information storage and processing. Specific objectives are: (i) Explore the magnetic behaviours of MIII(Cp-R)3 and [MII(Cp-R)]K type complexes through magnetic measurements and continuous-wave (CW) EPR spectroscopy; (ii) Measure spin-coherence and spin-lattice relaxation via modern spin-echo EPR methods (i.e. ESEEM; transient nutation); (iii) Determine the extent of covalency in the metal-ligand bond through quantification of hyperfine interactions using cw-EPR, HYSCORE and ENDOR techniques;(iv) Model the magnetic and EPR data of the compounds using specific software: EasySpin, XSophe, PHI, etc. (v) Compare and interpret the results obtained in (i)-(iv) to gain understanding of the properties of the compounds: covalency; electronic structure; quantum behaviour; (vi) Use knowledge gained in (v) to design future materials.