A 3D supramolecular dimeric assembly based on thiacalix[4]arene by halogen bonding and carbonyl bonding and its dynamic NMR study of conformational preferences.

The dimeric assembly of 5,11,17,23-tetrabromo-25,26,27,28-tetrahydroxy thiacalix[4]arene (2) was constructed with several interesting noncovalent interactions such as halogen bonding, sulfur···sulfur (S···S), C=O···π, and hydrogen bonding which were also supported by DFT calculations. In addition, we studied the conformational preferences of2using variable temperature NMR experiments. The results revealed that the compound exists in various conformations in a solution state and in a partial cone conformation in a solid state. [ABSTRACT FROM PUBLISHER]