Cavity Size Effect on Host-Guest Property of Tiara-like Structural Mn(SR)2n Nanoclusters Probed by NMR Spectroscopy

The lack of detect technology hinders the understanding host-guest (H-G) chemical properties for thiolate-protected tiara-like structural nanoclusters (Mn(SR)2n). In this work, NMR spectroscopy is demonstrated as a powerful tool to probe H-G structure Mn(SR)2n both experimentally and theoretically. A low-field shifting wide shift (CS) signal H nucleus in CH2Cl2 observed spectrum mixture Pd8(PET)16 (PET 2-phenylethanethiol), agreeing with theoretical results that deshielding area appears central cavity Pd8(SR)16. All own similar nucleus-independent maps cavities, which means small molecules trapped by should have consistent shifted CSs. However, such phenomenon was only mixed solution Pd8(SR)16 CH2Cl2, indicating one series Pdn(SR)2n (n = 4~16) analogues can capture are highly dependent on their sizes, guest molecule inserts into matching Mn(SR)2n. We anticipate realization convenient strategy will give deeper