物理化学学报 >> 2016, Vol. 32 >> Issue (3): 665-670.doi: 10.3866/PKU.WHXB201512252

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方酸与2, 6-二苯并咪唑的超分子自组装及氢键实验与理论研究

胡爱彬,潘志权,程清蓉,周红*()   

  • 收稿日期:2015-10-29 发布日期:2016-03-04
  • 通讯作者: 周红 E-mail:hzhouh@126.com
  • 基金资助:
    国家自然科学基金(21171135, 21301131)

Experimental and Theoretical Evidence for Supramolecular Self-Assembly and Hydrogen Bonding between Squaric Acid and 2, 6-Bis(2-benzimidazolyl)pyridine

Ai-Bin HU,Zhi-Quan PAN,Qing-Rong CHENG,Hong ZHOU*()   

  • Received:2015-10-29 Published:2016-03-04
  • Contact: Hong ZHOU E-mail:hzhouh@126.com
  • Supported by:
    the National Natural Science Foundation of China(21171135, 21301131)

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CCl4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

关键词: 分子间氢键, 变温红外, 密度泛函理论, 分子中原子理论

Abstract:

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 through π-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.

Key words: Intermolecular hydrogen bonding, Variable temperature infrared, Density functional theory, Atoms in molecules theory

MSC2000: 

  • O641