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It remains elusive to realize the distinct catalysis of isomeric catalysts because it becomes challenging to identify structural isomers in the polydisperse nanoparticles. Herein we investigate catalysis of two geometric isomers for 36-gold-atom nanoclusters with different Au cores arrangements but the same thiolate ligands, thereby providing access to isomer catalysts readily participate in a desired reaction. Compared to the Au36(SR)24 with a one-dimensional (1D) layout of Au4 tetrahedral units, the Au36(SR)24 with a two-dimensional (2D) layout of Au4 tetrahedral units is more effective for the intramolecular hydroamination of alkyne. Our study suggests that the exposed Au sties of the two Au36(SR)24 catalysts favor different reaction intermediates and pathways. The intramolecular H transfer leads to intermediates with the C–N and with C=N for the 1D and 2D Au36(SR)24 respectively, and hence the different on-site and off-site pathways for the successive reaction steps account for the different performances of the two Au36(SR)24 catalysts.
We acknowledge financial supports from Fundamental Research Funds for the Central Universities, Programs for high-level entrepreneurial and innovative talents introduction of Jiangsu Province, and Scientific and Technological Innovation Foundation of Shunde Graduate School of USTB (No. BK19BE024). This computational work is supported by the Tianhe2-JK computing time award at the Beijing Computational Science Research Center.