London Dispersion as a design element to control molecular structures and chemical reactivity

该项目的目标是提高我们对伦敦色散（LD）相互作用的概念性理解。我们努力实现这一目标，使用合成，光谱和计算技术如下：a）合成和详细的结构表征的重新发现的冈伯格系统（即三苯甲基衍生物的二聚体），其仅通过使用LD相互作用而成为可能; B）利用仅基于烃的“分子平衡”确定色散能量供体（DED）的相对比例（环辛四烯和二亚芴基衍生物）; c）检查寡肽催化剂中亲脂基团（即DED）以及有机催化转化（酰化，Dakin-West反应）中底物的影响。理想情况下，这些概念导致改进的指导反应性和选择性的方法，新材料，以及改进越来越大的系统的高质量量子力学方法。我们工作的很大一部分直接与理论和光谱学的其他专家组的项目有关。

The goal of the project is to improve our conceptual understanding of London dispersion (LD) interactions. We strive to achieve this using synthetic, spectroscopic, and computational techniques as follows: a) Synthesis and detailed structural characterization of the re-discovered Gomberg-system (i.e. dimers of trityl derivatives) that are only made possible by using LD interactions; b) determination of a relative scale of dispersion energy donors (DEDs) utilizing "molecular balances" based on hydrocarbons only (cyclooctatetraene and bifluorenylidene derivatives); c) examination of the effects of lipophilic groups (i.e. DEDs) in oligopeptide catalysts as well as substrates in organocatalytic transformations (acylation, Dakin-West reaction). Ideally, the concepts lead to improved ways of directing reactivity and selectivity, novel materials, and the improvement of high-quality quantum mechanical methods for increasingly larger systems. A good part of our work is directly connected to projects of other expert groups from theory and spectroscopy.