title: Conformation and dynamics of the ligand shell of a water-soluble Au102 nanoparticle.
abstract: Inorganic nanoparticles, stabilized by a passivating layer of organic molecules, form a versatile class of nanostructured materials with potential applications in material chemistry, nanoscale physics, nanomedicine and structural biology. While the structure of the nanoparticle core is often known to atomic precision, gaining precise structural and dynamical information on the organic layer poses a major challenge. Here we report a full assignment of (1)H and (13)C NMR shifts to all ligands of a water-soluble, atomically precise, 102-atom gold nanoparticle stabilized by 44 para-mercaptobenzoic acid ligands in solution, by using a combination of multidimensional NMR methods, density functional theory calculations and molecular dynamics simulations. Molecular dynamics simulations augment the data by giving information about the ligand disorder and visualization of possible distinct ligand conformations of the most dynamic ligands. The method demonstrated here opens a way to controllable strategies for functionalization of ligated nanoparticles for applications.
authors.affiliation: Department of Chemistry, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä, Finland.
authors.forename: Kirsi
authors.initials: K
authors.lastname: Salorinne
authors.affiliation: Department of Physics, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä, Finland.
authors.forename: Sami
authors.initials: S
authors.lastname: Malola
authors.affiliation: Department of Chemistry, Colorado State University, Fort Collins, Colorado 80523, USA.
authors.forename: O Andrea
authors.initials: OA
authors.lastname: Wong
authors.affiliation: Department of Chemistry, Colorado State University, Fort Collins, Colorado 80523, USA.
authors.forename: Christopher D
authors.initials: CD
authors.lastname: Rithner
authors.affiliation: Department of Chemistry, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä, Finland.
authors.forename: Xi
authors.initials: X
authors.lastname: Chen
authors.affiliation: Department of Chemistry, Colorado State University, Fort Collins, Colorado 80523, USA.
authors.forename: Christopher J
authors.initials: CJ
authors.lastname: Ackerson
authors.affiliation: Department of Chemistry, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä, Finland.|Department of Physics, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä, Finland.
authors.forename: Hannu
authors.initials: H
authors.lastname: Häkkinen
mesh_terms: D006046:Gold / Q000737:chemistry*; D008024:Ligands; D009682:Magnetic Resonance Spectroscopy; D053768:Metal Nanoparticles / Q000737:chemistry*; D056004:Molecular Dynamics Simulation
chemical_list: D008024:Ligands; D006046:Gold