Coordination Funds

这个优先项目旨在彻底理解和量化分子系统中的伦敦色散相互作用。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、通过过渡态稳定的化学选择性和其他现象中起着关键作用。该计划的主要目标是化学设计原则的发展，利用分散相互作用在新的分子结构的建设和化学反应的设计。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可以对色散相互作用进行明确分析的阶段。理解和利用色散力制备新的分子结构，阐明从分子性质到体性质的转变，以及通过微调色散能供体来优化配体和底物的相互作用来进行催化，存在许多挑战。重点在于以下主题：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-对反应性和催化的色散效应-通过色散能量供体稳定过渡态-溶剂诱导的色散相互作用调制理论和光谱学作为阐明的工具色散相互作用-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-色散相互作用的可视化-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-对反应性和催化的色散效应-通过色散能量供体。溶剂诱导的色散相互作用的调制。作为色散相互作用解释工具的理论和光谱学。解决色散相互作用的实验和理论方法的发展。定量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