The properties of the two know polyoxoaurates in [Au4As4O20]8– and [Au4Se4O16]4– were recently studied in a combined experimental and theoretical effort. Through combining electrospray ionization mass spectrometry (ESI-MS) and UV/VIS spectroscopy and analysis with relativistic TDDFT calculations with ADF, the structure of the polyanions in solution was elucidated. TDDFT, corroborated by ESI-MS experiments, suggest that while [Au4As4O20]8– is bare in solution, the arsenate oxoaurate is best described by a dimer [Na5Au8As8O40]11–, very similar to its solid state structure.
Experimental spectrum of [Au4As4O20]8– in solution compared to calculated spectrum (TDDFT, M06/ZORA-SR/TZP/COSMO)
You have already subscribed to our newsletter. Thank you! If you don't receive our newsletters, email us.
A. Kondinski, N. Vankova, F. Schinle, P. Jaeger, O. Hampe, U. Kortz and T. Heine, How Counterions Affect the Solution Structure of Polyoxoaurates: Insights from UV/Vis Spectral Simulations and Electrospray Mass Spectrometry Eur. J. Inorg. Chem. 2014, 3771-3778.Key conceptsADF Relativistic DFT UV/VIS