Abstract
Clusters consisting of [Au 3SC 8H 17] 2+ and [Au 5Cl 4SC 8H 17] are employed in ab initio shielding calculations to model octanethiols adsorbed on the surface of gold nanoparticles. The isotropic shielding and its principal components are calculated using the coupled Hartree–Fock gauge-including atomic orbital (CHF-GIAO) method. The computed values compare favorably with those observed in solid state nuclear magnetic resonance (NMR) measurements of octanethiol-coated gold nanoparticles.
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