Quantum Chemical Calculation, Synthesis, Characterization And Crystal Structure Of Supramolecular Compounds

The highly selective and directional nature and appropriate strength of hydrogen bond make it ideal for using in the construction and stabilization of large noncovalently linked moleculars and supramolecular architectures. Recently years, the assembly of supramolecular compounds having special structure and function from simple building blocks directed by hydrogen bond formation has attracted widespread attentions.Several kinds of hydrogen bonded supramolecules were designed and the geometry of the proposed structures were optimized by density functional theory (DFT) method (B3LYP) at 6-31g~* basisi set. The calculated results showed that the changes of Gibbs free energy for the aggregations from monomers to corresponding compounds â–³G_T <0 at 298.15K and 0.1 MPa, which imply the processes of forming the compounds are spontaneous. Based on these designs, three supramolecular compounds of DIMG ? 2BZA, DIMG ? 2CINA and 2BIZ ? 2MLA (DIMG= dimethylglyoxime , BZA = benzoic acid , CINA = cinnamic acid , BIZ = benzimidazole, MLA = malonic )with triple or quadruple hydrogen bonds were successfully synthesized by controlling reaction conditions and selecting catalysts.The crystal structures of these compounds were also obtained. The predicted vibrational frequencies for these supramolecular compexes are in...