Structure-property relationships in aromatic thioethers featuring aggregation-induced emission: Solid-state structures and theoretical analysis

We describe in this paper a structure-property relationship study of aromatic thioethers with aggregation-induced emission (AIE) properties. We combine a structural analysis based on geometrical consideration with an in-depth analysis of the crystalline packing supported by quantum mechanical calculations. Our results allow us to correlate the enhanced fluorescence quantum yields with the significant increase of C-H⋯π and the decrease of π⋯π interactions in the solid state-a result which supports the well-accepted AIE mechanism quantitatively.