Mixed-stack architecture and solvatomorphism of trimeric perfluoro-ortho-phenylene mercury complexes with dithieno[3,2-b:2′,3′-d]thiophene

• The formation of donor–acceptor complexes by trimeric perfluoro-ortho-phenylene mercury was observed.
• Two solvatomorphic mixed-stack donor–acceptor structures were obtained.
• The differences between the solvatomorphs were studied by FT-IR spectroscopy, DTA, X-ray diffraction and quantum chemistry.
• Stacks structure and electronic properties result from interplay of intermolecular secondary interactions.
• The formation of the stacks is not significantly affected by the solvate molecules.

The formation of the mixed-stack donor–acceptor complex of dithieno [3,2-b:2′,3′-d]thiophene (1) and trimeric perfluoro-ortho-phenylene mercury (I) has been investigated under different conditions. Two solvatomorphs – mixed-stack complexes with a 1:1 donor–acceptor ratio and different solvent molecules in the solid state (dichloromethane (2) and dichloroethane (3)) have been obtained and characterized by experimental methods (FT-IR spectroscopy, differential thermogravimetric analysis, and X-ray crystallography) and quantum-chemical calculations at the density functional theory level. The differences in the solid state packing, thermal stability and potential charge-transfer properties of 2 and 3 are discussed.

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