Coordination Funds

这个优先计划的目的是在分子系统中的伦敦分散相互作用的透彻理解和量化。这些短程电子相关效应是分子聚集的驱动力，在热力学、分子识别、通过过渡态稳定化的化学选择性和其他现象中起关键作用。该计划的主要目标是开发化学设计原理，利用分散相互作用构建新型分子结构和化学反应设计。这只能通过合成、光谱和理论之间的紧密相互作用来实现，以定量地确定色散相互作用。新的实验和理论能力已经达到了一个阶段，允许明确的色散相互作用的分析。有许多挑战，以了解和利用分散力的制备新的分子结构，阐明从分子到散装性能的转变，并通过微调分散能量供体的催化优化配体和基板的相互作用。重点在于以下主题：分散相互作用的结构研究和定量-分散能量供体的定量-新型分散稳定结构的设计和制备-电子激发态的分散相互作用-分散对反应性和催化作用的影响-通过分散能量供体的过渡态稳定-分散相互作用的溶剂诱导调制理论和光谱学作为阐明分散相互作用的工具-解决分散相互作用的实验和理论方法开发-量化分散效应和验证理论结果的分子光谱学-分散相互作用的可视化-分散能量供体的量化-新型分散稳定结构的设计和制备-电子激发态中的分散相互作用-分散对反应性和催化的影响-通过分散能量供体的过渡态稳定-溶剂-色散相互作用的诱导调制色散相互作用的理论和光谱学作为阐明色散相互作用的工具-解决色散相互作用的实验和理论方法的发展-量化色散效应和验证理论结果的分子光谱学.色散相互作用的可视化

This priority programme aims at a thorough understanding and quantification of London dispersion interactions in molecular systems. These short-range electron correlation effects are the driving force for molecular aggregation that play a key role in thermodynamics, molecular recognition, chemical selectivity through transition-state stabilization, and other phenonema. The primary goal of this programme is the development of chemical design principles that utilizes dispersion interactions in the construction of novel molecular structures and in the design of chemical reactions. This can only be achieved through a tight interplay between synthesis, spectroscopy, and theory to quantitatively determine dispersion interactions. Novel experimental and theoretical capabilities have reached a stage that allows a clear-cut analysis of dispersion interactions. There are many challenges to understand and to utilize dispersion forces for the preparation of novel molecular structures, to elucidate the transition from molecular to bulk properties, and catalysis through fine tuning of dispersion-energy donors for optimizing the interactions of ligands and substrates. The focus lies on the following topics:Structural studies and quantification of dispersion interactions- Quantification of dispersion-energy donors- Design and preparation of novel dispersion-stabilized structures- Dispersion interactions in electronically excited states- Dispersion effects on reactivity and in catalysis- Transition-state stabilization through dispersion-energy donors- Solvent-induced modulation of dispersion interactionsTheory and spectroscopy as tools for the elucidation of dispersion interactions- Experimental and theoretical method development to address dispersion interactions- Molecular spectroscopy to quantify dispersion effects and to validate theoretical results- Visualization of dispersion interactions- Quantification of dispersion-energy donors- Design and preparation of novel dispersion-stabilized structures- Dispersion interactions in electronically excited states- Dispersion effects on reactivity and in catalysis- Transition-state stabilization through dispersion-energy donors- Solvent-induced modulation of dispersion interactionsTheory and spectroscopy as tools for the elucidation of dispersion interactions- Experimental and theoretical method development to address dispersion interactions- Molecular spectroscopy to quantify dispersion effects and to validate theoretical results- Visualization of dispersion interactions