Solvation chemistry of water-soluble thiol-protected gold nanocluster Au 102 from DOSY NMR spectroscopy and DFT calculations

The hydrodynamic diameter of Au m ( p MBA) n [( m , n ) = (102, 44) and (144, 60)] clusters in aqueous media was determined via DOSY NMR spectroscopy. The apparent size of the same ( n , m ) cluster depends on the counter ion of the deprotonated p MBA − ligand as explained by the competing ion-pair strength and hydrogen bonding interactions studied in DFT calculations. The choice of the counter ion affects the surface chemistry and molecular structure at the organic/water interface, which is relevant for biological applications.