Ligand-protected gold nanoclusters probed by IRMPD spectroscopy and quantum chemistry calculations

This paper reports an attempt to structurally characterize isolated ligand-protected gold nanoclusters by means of gas-phase InfraRed Multiple Photon Dissociation (IRMPD) spectroscopy compared quantum chemistry Density Functional Theory (DFT) calculations. The mass-selected kilodalton nanocluster complexes consist ten or eleven atoms that are bound glutathione phosphine ligands and produced ElectroSpray Ionization (ESI) in the form multiply charged anions cations. study allows us build some methodology benchmarks for species large IRMPD experiments used biochemistry applications. These results on ions condensed phase data from Fourier-Transform (FTIR) theoretical IR spectra calculated with two different functional/basis sets, namely B3LYP/6-31G* M06L/LanL2DZ, at scaled static harmonic level. Although calculations able reproduce well experimental spectra, size such presence many possible interactions between make difficult a precise assignment among molecular arrangements.