How to control optical activity in organic–silver hybrid nanoparticles

The mechanisms that originate and control optical activity in organic-metal hybrid nanoparticles (NPs) are identified using a time-perturbed density functional theory. Electronic circular dichroism (CD) is studied in terms of the intrinsic chirality of the ligands, the number of ligands and the induced chirality by the arrangement of the ligands on the NP. Left-handed cysteine and achiral methylthio ligands adsorbed on an icosahedral silver NP are investigated. The analysis of CD allows the identification of the spectral regions when the induced chirality by the ligand array dominates over the intrinsic chirality of the ligands, determining conditions for CD control and enlargement. These results would be significant in the discussion of experimental CD spectra of organic-metal hybrid NPs, which might allow the development of new strategies to improve the sensitivity of chiroptical spectroscopies for the identification of bio and organic molecules.