Structure, electronic states and reactions of isolated transition metal containing aggregates and complexes (C02)

这个3MET项目通过红外、紫外和红外/紫外联合光谱研究了二核、三核和四核配合物的结构、反应活性、自旋态、激发态和反应中间体，通过从头算和DFT计算进一步分析了功能协同性，并进行了金属中心和配体的排列。它将瞬态红外光谱和不同的泵浦/探针方案应用于凝聚相样品。它利用并扩展了一种低温装置来研究OLED相关物质、光敏剂、催化剂和含镧系化合物的配合物。它通过携带3MET配合物的分子束的联合IR/UV光谱来补充这些研究。

This 3MET project investigates by IR, UV, and combined IR/UV spectroscopy the structure, reactivity, spin states, excited states and reaction intermediates of di-, tri-, and tetranuclear complexes, conducting further analysis of functional cooperativity by ab initio and DFT calculations, and it performs a permutations of metal centers and ligands. It applies transient IR spectroscopy and different pump/probe schemes to con-densed phase samples. It utilizes and extends a cryo apparatus to the study of OLED relevant species, photosensitizers, catalysts and lanthanide containing complexes. It complements these studies by com-bined IR/UV spectroscopy of molecular beams entraining 3MET complexes.