The Conformational Dynamics of the Ligands Determines the Electronic Circular Dichroism of the Chiral Au38(SC2H4Ph)24 Cluster

• DOI: 10.1021/acs.jpclett.2c03923
• Publication Date: 2023-02-14T16:20:59Z
• Authors: M. Monti; G. Brancolini; E. Coccia; D. Toffoli; A. Fortunelli; S. Corni; M. Aschi; M. Stener
• Keywords: Nanoclusters; Dynamics

Effects of the conformational dynamics 2-PET protective ligands on electronic circular dichroism (ECD) chiral Au38(SC2H4Ph)24 cluster are investigated. We adopt a computational protocol in which ECD spectra calculated via first principle polTDDFT approach series conformations extracted from MD simulations by using Essential Dynamics (ED) analysis, and then properly weighted to predict final spectrum. find that experimental spectral features well reproduced, whereas significant discrepancies arise when spectrum is X-ray structure. This result unambiguously demonstrates need account for effects modeling nanoclusters. The present procedure proved be able capturing essential dynamic system, opening possibility model soluble nanoclusters realistic way.