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

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

SUBMITTER: Monti M 

PROVIDER: S-EPMC9940292 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature