LD-spectroscopic acquirement and identification as well as simulation of electronic structures of homoleptic organometallic pi complexes of the lanthanides

稀土同配有机金属 pi 配合物的 LD 光谱采集和识别以及电子结构模拟

• 批准号: 46609380
• 负责人: Professor Dr. Hanns-Dieter Amberger (†)
• 金额: --
• 依托单位: Institut für Anorganische und Angewandte Chemie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2007
• 资助国家: 德国
• 起止时间: 2006-12-31 至 2013-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/46609380?language=en
• 关键词: LD; spectroscopic; acquirement; identification; well

To finalize this project it is planned to interprete the low temperature luminescence spectra (5 K, 77 K) of pseudo trigonal planar Yb(eta5-C5H4Me)3 in order to elucidate the crystal field splitting pattern of its ground multiplet 2F7/2. Subsequently, this data shall be combined with the already known of the excited multiplet 2F5/2, and the thus experimentally derived electronic structure shall be simulated by fitting the free parameters of a phenomenological Hamiltonian.The already available "polarized" Raman spectra of oriented Ln(eta5-C5Me5)3-, Ln(eta5-C5Me4H)3- (both: Ln = La, Sm) and La(C5H5)3*(NCCH3)2 single crystals as well as their FIR/MIR spectra (polyethylene/KBr pellets) shall be compared with the ones computed on the basis of the density functional theory approximation.

为了完成这个项目，计划解释准三角平面Yb(eta5-C5H4Me)3的低温发光光谱(5K，77K)，以阐明其基态多重态2F7/2的晶场分裂模式。随后，将这些数据与已知的激发多重态2F5/2相结合，通过拟合唯象哈密顿的自由参数来模拟由此实验得出的电子结构。已有的取向Ln(Eta5-C5Me5)3-，Ln(Eta5-C5Me4H)3-(两者：Ln=La，La，C5Me4H)的拉曼光谱Sm)和La(C5H5)3*(NCCH3)2单晶及其FIR/MIR谱(聚乙烯/KBr粒)与密度泛函理论近似计算的结果进行了比较。