B-Cat: Catalytic processes for the efficient energy release from MOST compounds

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The control and understanding of the energy release constitute one of the main challenges of the development of successful MOST systems. The use of catalysts to regulate this process offers unique opportunities for its regulation and fine-tuning. The aim of this project is the development of efficient molecular catalysts for the energy release from metastable MOST isomers, the mechanistic understanding of these processes and implementation of the acquired knowledge into development of immobilized catalysts, suitable for the realization of working devices. The exploration of the catalytic electrocyclic ring opening of Dewar-1,2-azaborine will be the focus of the studies. The project will also contribute to the development of catalytic functionalizations in the synthesis of mostophores in order to modularly modify their properties. The project will be conducted within three working packages. Homogeneous catalysts will be investigated within the working package 1. This encompasses both catalyst development and mechanistic investigations, which will also contribute to further fine-tuning of the catalytic activity. On one hand, a detailed investigation of the mechanism and structural influence of already known catalysts will be conducted. In addition, we want to find an active nonprecious metal catalyst, also to improve the sustainability of the system. Working package 2 is dedicated to heterogeneous catalysis, mainly based on the immobilization of successful homogeneous catalysts, while maintaining their performance. We will also make use of our experience in the development of catalytic methods for the functionalization of mostophores, which will be the topic of working package 3. The project will address following key questions: (i) What are the structural requirements for the successful catalyst for the cycloreversion of Dewar-1,2-azaborine on a molecular level? (ii) Which immobilization strategy is optimal for retaining the catalytic performance? (iii) How does the reaction proceed and what can we learn from it to develop more efficient catalysts? (iv) How can modern catalyst research contribute to efficient synthetic approaches toward mostophores? Our project will be of importance for the overall success of FOR MOST through intense interactions with other projects focusing on the design of improved MOST molecules, the catalyst development and mechanistic understanding of the energy release process, and the construction of a working device. The gained fundamental knowledge will contribute to the development of a holistic MOST concept, from understanding through design to applications.