A novel quadruple hydrogen bonded heterotrimer supramolecule of benzoic acid and dimethylglyoxime has been designed and completely optimized using density functional theory (DFT)B3LYP/6-31G * method.

• 运用密度泛函B3LYP方法,在631G水平上设计优化了丁二酮肟与苯甲酸通过四重氢键构筑的异三聚体超分子。