超分子化学与催化的融合即超分子催化，有望成为发展全新一代催化体系的重要途径，并已成为超分子体系功能化研究的重要方向之一。本项目基于含有空腔的主体体系在超分子催化方面的独特优势，拟通过发展高效的“锚合-箍”策略，构筑一类结构独特的由刚性笼状内核和外围箍组成、含有多个分立空腔的功能化分子桶超分子催化体系，利用分子桶多个内表面功能化空腔、多个催化位点及特定布局方式、内核-箍刚柔并济的结构设计获得独特催化性能，阐释受限空腔内特定功能化微环境提升催化性能和改变反应历程的超分子作用机制，揭示多个相邻受限空间催化的协同和调控规律。

As the interdisciplinary integration of supramolecular chemistry and catalysis, supramolecular catalysis has enabled an alternative but powerful way to develop novel catalysis systems and has become one fascinating topic on the fabrication of functional supramolecular systems. On this aspect various cavity-containing host skeletons have shown tremendous advantages due to their enzyme-mimicking binding pocket. In this proposal we plan to develop novel supramolecular catalysis systems by constructing a class of functional molecular barrels which consist of a rigid cage-core and a surrounding loop, and possesses three divided, fan-shaped cavities. For the synthesis an anchor-hoop strategy will be employed. The multiple endo-functionalized cavities, the specially-arranged catalytic sites on the loop and the rigid core-tunable loop structure will be manipulated aiming for excellent catalytic performance. The supramolecular mechanism on how the certain confinement and functional microenvironment in the cavities promote catalysis and alter reaction pathway will be investigated. The principles for cooperativity and regulation on binding-catalysis between the divided cavities will be also explored.