Coordination Funds

这一优先计划旨在彻底了解和量化分子系统中的伦敦分散相互作用。这些短程电子相关效应是分子聚集的驱动力，分子聚集在热力学、分子识别、通过过渡态稳定的化学选择性和其他现象中起着关键作用。该方案的主要目标是制定在构建新的分子结构和设计化学反应中利用分散相互作用的化学设计原则。这只能通过合成、光谱学和定量确定色散相互作用的理论之间的紧密相互作用来实现。新的实验和理论能力已经达到了允许对色散相互作用进行清晰分析的阶段。有许多挑战需要理解和利用色散力来制备新的分子结构，阐明从分子到整体性质的转变，以及通过微调色散能量供体来催化优化配体和底物的相互作用。重点放在以下主题上：色散相互作用的结构研究和量化-色散能量供体的量化-新型色散稳定结构的设计和制备-电子激发态中的色散相互作用-色散对反应和催化的影响-通过色散能量供体实现过渡态稳定的色散效应-溶剂诱导的色散相互作用调制理论和光谱学作为阐明色散相互作用的工具-实验和理论方法的发展-分子光谱学量化色散相互作用并验证理论结果-色散相互作用的可视化-弥散能量供体的量化-新型分散稳定结构的设计和制备-电子激发态中的色散相互作用.反应活性和催化中的色散效应.通过色散能量供体的过渡态稳定.作为阐明色散相互作用工具的溶剂诱导的色散相互作用的理论和光谱学.研究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