该申请项目对应的项目指南重点资助研究方向为：“团簇的功能与应用”，专注于具有高效催化性能的钯团簇的理性构筑。惰性碳氢键的定向转化与能源的高效利用、生物活性分子的改造和构建息息相关。钯催化的惰性碳氢键活化极大地推动了该领域的发展，目前报道的均相/非均相钯催化的方法各有优劣势：均相体系下存在催化剂的失活及循环利用问题；非均相体系下存在催化活性及选择性不佳以及催化剂结构的不确定问题。钯团簇是介于钯络合物和钯纳米颗粒之间的物种，具有融合均相/非均相催化优势以及催化惰性碳氢键高效定向转化的潜力。本项目拟通过胺、卡宾、硼配体的设计和团簇合成方法的发展精准构筑钯团簇这种新型的金属纳米团簇；开发钯团簇催化的惰性碳氢键高转化率、高选择性的定向转化方法，并实现催化剂的超低用量及循环利用；探究钯团簇的稳定性、催化活性随尺寸演变的规律，同时依托钯团簇的精细结构，构建其催化性能与结构之间的构效关系。

This project corresponds to "functions and applications of clusters" of the major research plan, and focuses on the rational design of palladium clusters with high catalytic activity. Catalytic transformation of inert C-H bond plays an important role in efficient utilization of energy and construction of bioactive molecules. Pd-catalyzed C-H bond activation greatly promoted the development of this research field. However, the reported homogeneous or heterogeneous methods can not realize the inert C-H bond activation perfectly: Catalyst decomposition and recycling problem always exist in homogeneous system, and in heterogeneous system most of the catalysts are not well-defined and catalytic activity and selectivity are not satisfying. Palladium clusters is the kind of species between palladium complexes and palladium nanoparticles. They have the potential to merge the advantages of homogeneous catalysis and heterogeneous catalysis in inert C-H bond activation. In this project we are going to synthesize palladium clusters with atomically precise structure by using amine, carbine and boron compounds as the ligands. The catalytic performance of palladium clusters in inert C-H bonds activation will be studied, and the size dependent stability and catalytic activity of palladium clusters will also be explored. At last and the most important, based on the precise structures of palladium clusters, in-depth studies on the structure-property correlations will be conducted.