Structural aspects of high-efficiency blue-emitting 2,5-bis(trimethylsilyl)thiophene-S,S-dioxide and related materials

2,5-Bis(trimethylsilyl)thiophene-S,S-dioxide is a member of a wider family of materials of interest with regard to photoluminescence properties, and h as been shown to exhibit a high efficiency of blue fluorescence emission in the solid state. The crystal structure of this material has been determine d directly from powder X-ray diffraction data using the Genetic Algorithm t echnique for structure solution, followed by Rietveld refinement. The struc tural properties of this material are assessed in the context of a series o f related derivatives of thiophene-SS-dioxide. Potential energy calculation s suggest that structural differences within this family of materials can b e rationalized in terms of competing intermolecular interactions promoting different structure types. (C) 2001 Academic Press.