The water-solubleglutathione-protected [Au-25(GSH)(18)](-1) nanocluster was investigatedby integratingseveral methodologies such as molecular dynamics simulations, essentialdynamics analysis, and state-of-the-art time-dependent density functionaltheory calculations. Fundamental aspects such as conformational, weakinteractions and solvent effects, especially hydrogen-bonds, wereincluded and found to play a fundamental role in assessing the opticalresponse of this system. Our analysis demonstrated not only that theelectronic circular dichroism is extremely sensitive to the solventpresence but also that the solvent itself plays an active role inthe optical activity of such system, forming a chiral solvation shellaround the cluster. Our work demonstrates a successful strategy toinvestigate in detail chiral interfaces between metal nanoclustersand their environments, applicable, e.g., to chiral electronic interactionsbetween clusters and biomolecules.
