Functionalized cage hydrocarbons and their applications as white light emitters

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The project focuses on the preparation of organic white-light generating (WLG) materials based on diamondoid and cubane cores that are equipped with functionality to alter the molecular properties that determine the emission characteristics. This includes pre-screening of suitable candidates for WLG, whose cluster morphologies as well as physical properties will then be measured in other groups of FOR 2824. We will also undertake preliminary computational screens utilizing density functional theory to evaluate the effects of functional group substitution. Four general fundamental questions will be addressed: 1) What is the role of inversion symmetry for WLG of the highly symmetric molecular core structure? This will be probed with diamantane (D3d) and cubane (Oh) cores and compared to the established adamantane (Td) derivatives. 2) Are glasses optimal and reproducible amorphous states of matter to induce WLG? 3) In a similar vein, are polymers suitable WLG materials? 4) Are the synthetic approaches and the ensuing materials sustainable with respect to supply chain, cost, ease of handling, degradation, and re-use? This will be tackled in four work packages (WP): WP1) describes the synthesis of new core materials and fine-tuning of their properties: as the adamantane core has proven to be a valuable WLG building block, we will expand our studies to analogous diamantane and related cubane derivatives with a variety of substituents (substituted aryl systems with electron donor and acceptor substitution). WP2) examines the influence and control of amorphousness of complementary organic and inorganic (from A1 (Dehnen)) materials. With the recent success in reproducibly preparing glasses of our materials and eutectic mixtures through blending with materials from A1 (Dehnen), we aim at exploring this state of matter because it is a much simpler way to produce amorphous materials. Secondly, glass coatings are readily amenable to a variety of applications, and we will determine on which surfaces glasses can be prepared, starting with glass-on-glass to exploit WLG directly. WP3) concerns the preparation and testing of biodegradable polymers as alternatives to access amorphous materials that can also be made sustainable. Polymers would offer many opportunities for applications such as for coatings for WLG where flexibility is needed. From the start, we will implement biodegradability by using polyester and polyamide linkages only. WP4) supports the experimental studies computational pre-screening of molecular properties of proposed single-molecule structures to guide synthesis.