The water-soluble
glutathione-protected [Au25(GSH)18]−1nanocluster was investigated
by integrating
several methodologies such as molecular dynamics simulations, essential
dynamics analysis, and state-of-the-art time-dependent density functional
theory calculations. Fundamental aspects such as conformational, weak
interactions and solvent effects, especially hydrogen-bonds, were
included and found to play a fundamental role in assessing the optical
response of this system. Our analysis demonstrated not only that the
electronic circular dichroism is extremely sensitive to the solvent
presence but also that the solvent itself plays an active role in
the optical activity of such system, forming a chiral solvation shell
around the cluster. Our work demonstrates a successful strategy to
investigate in detail chiral interfaces between metal nanoclusters
and their environments, applicable, e.g., to chiral electronic interactions
between clusters and biomolecules.