CD spectrum of a BINAS-substituted thiolated gold nanoparticle

In a paper with collaborators from Mexico, Belgium, Switzerland, and the US, the structural, electronic and chiroptical properties of BINAS-substituted A-Au38(SCH3)24 have been studied with scalar-relativistic TDDFT.

R-BINAS preferentially adsorbs by bridging two vicinal dimer motifs (SCH3-Au-SCH3-Au-SCH3), which hardly affects the central Au23 core nor does it strongly influence the circular dichroism (CD) spectrum of the native thiolated gold nanoparticle. These theoretical predictions are in good agreement with the experiment. The study has solved a long debate about the observed limited exchange reactions of the thiolate Au38 cluster with di-thiolate ligands.

CD spectrum of BINAS on thiolated gold nanoparticle
The two lowest-energy adsorption geometries for R-BINAS on A-Au38(SCH3)24. The bottom structure is preferred by 0.44 eV and shows the best agreement with the experimental CD spectrum (in black).

TDDFT, ZORA, Circular Dichroism

B. Molina, A. Sánchez-Castillo, S. Knoppe, I. L. Garzón, T. Bürgi, and A. Tlahuice-Flores, Structures and chiroptical properties of the BINAS-monosubstituted Au38(SCH3)24 cluster, Nanoscale, 5, 10956-10962 (2013)

Key concepts