中文摘要：

在氘代的二甲基亚砜的溶剂中合成了方酸与2,6-二苯并咪唑的超分子的化合物,并用X射线单晶衍射对其结构进行了表征。晶体结构分析表明：超分子是通过π-π堆积和分子之间氢键所形成的一维链状的聚合物。探讨了不同温度和不同浓度CCl_4溶剂对聚合物中氢键的影响。此外,用密度泛函理论和分子中原子理论对其进行了理论分析,计算结果表明分子间的键能分别是135.65和49.40 J？mol~（-1）。

英文摘要：

Supramolecular complex（1） was obtained from a mixture of squaric acid and 2,6-bis（2-benzimidazolyl）pyridine in deuterated dimethylsulfoxide（d-DMSO） and characterized by single-crystal X-ray diffraction. The crystal structure data showed that 1 was a one-dimensional chain polymer assembled throughπ-π stacking and hydrogen bonding interactions. Infrared vibrational spectra of 1 were measured at different temperatures and sample concentrations in carbon tetrachloride. Moreover, the hydrogen bonding in the crystals was further evaluated by density functional theory（DFT） and atoms in molecules（AIM） theory. The calculated hydrogen bonding energies were about 135.65 and 49.40 J？mol~（-1）, respectively.