Confirmation of a de novo structure prediction for an atomically precise monolayer-coated silver nanoparticle.

ABSTRACT: Fathoming the principles underpinning the structures of monolayer-coated molecular metal nanoparticles remains an enduring challenge. Notwithstanding recent x-ray determinations, coveted veritable de novo structural predictions are scarce. Building on recent syntheses and de novo structure predictions of M₃Au _x Ag_17-x (TBBT)₁₂, where M is a countercation, x = 0 or 1, and TBBT is 4-tert-butylbenzenethiol, we report an x-ray-determined structure that authenticates an a priori prediction and, in conjunction with first-principles theoretical analysis, lends force to the underlying forecasting methodology. The predicted and verified Ag(SR)₃ monomer, together with the recently discovered Ag

SUBMITTER: Conn BE 

PROVIDER: S-EPMC5262450 | biostudies-literature | 2016 Nov

REPOSITORIES: biostudies-literature