Immobilisation interaction between photoactive Cu(I)-complexes and polymeric matrices studied computationally and experimentally

通过计算和实验研究光活性 Cu(I) 配合物与聚合物基质之间的固定相互作用

• 批准号: 430256464
• 负责人: Dr. Martin Schulz
• 金额: --
• 依托单位: Arbeitsgruppe Molekulare Photonik
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2019
• 资助国家: 德国
• 起止时间: 2018-12-31 至 2021-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/430256464?language=en
• 关键词: Immobilisation; interaction; between; photoactive; Cu

Within the frame of sustainable solar energy harvesting we use noble-metal free systems based on photoactive Cu(I) 4H-imidazolate complexes, which are efficiently photoreduced in the presence of a sacrificial donor. However, to achieve a fully sustainable system, i.e. without a sacrificial donor, we investigate the immobilisation of the photoactive Cu(I) 4H-imidazolate complexes in (functional) polymeric matrices for the prospective coupling of photooxidation and photoreduction. This project takes the first step towards an understanding of the immobilization interactions between anionic Cu(I) 4H-imidazolate complexes and cationic polymer matrices in a combined theoretical and experimental approach. Molecular dynamics simulations are used to study binding interactions and to elucidate the impact of the polymer matrix on the function-determining electronic properties of the Cu(I) complexes. These investigations are complemented by spectroscopically and electrochemically obtained data on the mutual interactions of the Cu(I) 4H-imidazolate complex and the polymer matrix. In particular, the stability of the polymer matrix under photoreductive conditions will be investigated. Only with the combination of theory and experiment an in-depth understanding of the host-guest interaction of Cu(I) complexes in polymeric matrices will be gained allowing for the purposeful development of both, the Cu(I) complex and the polymer matrix.

在可持续太阳能收集的框架内，我们使用基于光活性Cu（I）4 H-咪唑络合物的无贵金属系统，其在牺牲供体的存在下被有效地光还原。然而，为了实现一个完全可持续的系统，即没有牺牲供体，我们调查的光活性Cu（I）4 H-咪唑络合物的固定化（功能）聚合物基质的光氧化和光还原的预期耦合。该项目采取的第一步，对阴离子铜（I）4 H-咪唑配合物和阳离子聚合物基质之间的固定化相互作用的理解在一个结合的理论和实验方法。分子动力学模拟被用来研究结合相互作用，并阐明的功能决定的Cu（I）配合物的电子性质的聚合物基质的影响。这些调查的补充光谱和电化学获得的数据的Cu（I）4 H-咪唑络合物和聚合物基体的相互作用。特别地，将研究聚合物基质在光还原条件下的稳定性。只有理论和实验相结合，才能深入了解聚合物基质中Cu（I）配合物的主客体相互作用，从而有目的地开发Cu（I）配合物和聚合物基质。