Living Supramolecular Compounds: Influence of Multiple Hydrogen Bond Connection on Molecular Configuration of Monophosphate or Pyrophosphate Thiamine with Anions or Coordination Anions

Three supramolecular compounds with monophosphate or pyrophosphate esters of thiamine, namely, [TPPH ·CFSO ·HO] (1), [TMPH ·(CdCl) ·2HO] (2), and [TMPH ·NO ·2.5HO] (3) (TPP = thiamine pyrophosphate, TMP = thiamine monophosphate) were synthesized in methanol or water systems at room temperature. They were characterized by elemental analysis, IR spectrocopy, and single X-ray diffraction. Structural analysis shows that they are all supramolecular compounds and there are abundant interhydrogen and intrahydrogen bonds in the molecules. In addition, combined with the quantum mechanical calculations, their potential reaction activity and molecular electronic configuration were discussed.