In-situ NMR-based methodology for screening and optimisation of heterogenised organocatalytic systems

这项建议的目标是开发和验证一种基于原位核磁共振(核磁共振)的多相有机催化体系的筛选和优化方法，能够监测和评估此类功能化材料中孔级水平的催化剂活性、传输和表面相互作用。间歇反应研究结合原位1H和13C核磁共振波谱、扩散和松弛技术将提供有关孔内动力学、扩散和吸附的定量数据，从而为这些体系提供新的和独特的见解，这些数据将能够通过评估不同反应物/溶剂/产品物种在多相催化体系中的控制相互作用和传质现象来指导催化剂配方和反应设计，从而帮助选择最佳反应参数，如选择合适的溶剂、固体载体、孔径和连接剂类型来将有机催化剂固定在载体上。这种方法在多相有机催化中的验证将是朝着有效筛选和开发这些材料迈出的重要一步，这些材料可以扩展到使用功能化多孔材料的其他相关技术。

The goal of this proposal is to develop and validate an in-situ Nuclear Magnetic Resonance (NMR)-based screening and optimisation methodology for heterogenised organocatalytic systems, able to monitor and evaluate catalyst activity, transport and surface interactions at a pore-scale level in such functionalised materials. Batch reaction studies combined with in-situ 1H and 13C NMR spectroscopy, diffusion and relaxation techniques will give new and exclusive insights into these systems by providing quantitative data on intra-pore kinetics, diffusion and adsorption, which will be able to direct catalyst formulation and reaction design by evaluating the controlling interactions and mass transport phenomena of the various reactant/solvent/product species within the pores of the heterogenised catalytic system, hence aid selection of optimal reaction parameters such as choice of suitable solvents, solid supports, pore size and type of linker to immobilise the organocatalyst on support. The validation of this methodology in heterogenised organocatalysis will be a significant step forward towards effective screening and development of these materials, which can be expanded to other related technologies using functionalised porous materials.