Oktober

Bild des Monats Oktober 2020

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Towards Understanding the Reactivity and Optical Properties of Organosilicon Sulfide Clusters

The optical response of organogtetrel sulfide clusters depends crucially on the ligands. This is demonstrated by the substitution of the phenyl group with naphtyl ligands in the silicon based [(PhSi)₄S₆] molecular crystal.  The adsorption spectra of [(PhSi)₄S₆] and [(NpSi)₄S₆] clusters, here calculated within DFT in the independent-particle approximation, are rather different concerning the positions and line shapes of the spectral features. The deviations in the optical response origin from the qualitatively different and differently localized electronic states involved in the transitions resulting in the main spectral peaks of the two compounds. In particular, while HOMO-LUMO transitions are responsible for the first adsorption peak of the [(NpSi)₄S₆] spectra, they have a minor relevance in the [(PhSi)₄S₆] spectra.
The original publication can be found here: Angew. Chem. Int. Ed. 2020. (doi.org/10.1002/anie.202011370).

Dieses Bild wurde eingereicht von Prof. Dr. Simone Sanna.