LumiPhos - Luminescence of functionalized phosphane oxides in structurally fixed environment: Mechanisms, targeted synthesis and application potential

在日益数字化的世界中，用于光电应用的发光材料的开发，例如显示器中的颜色转换器和发光二极管，是科学研究的主要焦点。通常，这是在试错的基础上进行的，而没有在分子水平上解释发光的结构原因。然而，对于高效和有针对性的实施，后者是至关重要的。因此，本项目的目标是通过合成，理论和应用导向的科学专业知识的密切合作，实现发光染料的系统开发和优化。重点在于功能化的，结构灵活的磷烷氧化物及其金属配合物，这已被证明是有前途的候选人的有机发光染料的初步工作。除了具有高稳定性和易于通过廉价和可扩展的合成获得外，这类化合物的关键优势在于它们几乎无限的可修饰性。这允许通过改变磷原子上的取代基来精确调节优选的性质。从合成的角度来看，这也提供了广泛适用的磷-碳键形成的合成方案的进步和优化的潜力。结构-发光关系的确定对于有针对性地开发发光染料是必不可少的。为此，需要进行理论研究。除了研究光致发光机制以及取代基和金属中心变化的影响外，还将在本项目期间开发用于模拟电致发光的新方法。特别是，理论研究将回答以何种方式需要结构固定来诱导发光。根据所获得的知识，将筛选出合适的合成候选物。为了进行广泛的表征，在以纯形式进行彻底检查的同时，还将测试所获得的化合物作为光电器件中的发射体。合适的候选人将配制成可印刷的油墨，并将生产定制的OLED和颜色转换器设备。通过材料合成、建模和应用的合理结合，本项目有望对发射机理有新的理解，并将展示新材料的有针对性设计的可能性。

In an increasingly digitized world the development of luminescent materials for optoelectronic applications, such as color converters and light emitting diodes in monitors, lies in the main focus of scientific research. Commonly, this is done on a trial and error basis without an explanation of structural causes of the luminescence on a molecular level. However, for an efficient and targeted implementation the latter is of utmost importance.Therefore, the goal of this project is to achieve a systematic development and optimization of luminescent dyes through a close collaboration of synthetic, theoretical and application-oriented scientific expertise. The focus lies on functionalized, structurally flexible phosphane oxides and their metal complexes, which have proven to be promising candidates for organic luminescent dyes in preliminary works. Besides featuring high stability and being easily accessible through a cheap and well scalable synthesis, the key advantage of this type of compounds lies in their nearly unlimited modifiability. This allows a precise adjustment of preferred properties through a variation of substituents at the phosphorus atom. From a synthetical point of view this also offers potential for advancement and optimization of widely applicable synthetic protocols for phosphorus-carbon bond formation. The determination of structure-luminescence relationships is essential for a targeted development of luminescent dyes. For this, theoretical investigations are needed. In addition to examining the photoluminescence mechanisms and the impact of substituent and metal center variation, new methodologies for the simulation of electroluminescence are to be developed during this project. In particular, theoretical studies will answer in which way structural fixation is needed to induce luminescence. With the gained knowledge suitable candidates for synthesis shall be suggested.For an extensive characterization, while being thoroughly examined in pure form, the obtained compounds will also be tested as emitters in optoelectronic devices. Suitable candidates will be formulated in printable inks, and customized OLED and color converter devices will be produced. Through the rational combination of materials synthesis, modeling and application, a new understanding of emission mechanisms is anticipated in this project, and possibilities for targeted design of new materials will be demonstrated.