Acta Phys. -Chim. Sin. ›› 2016, Vol. 32 ›› Issue (3): 665-670.doi: 10.3866/PKU.WHXB201512252

• ARTICLE • Previous Articles     Next Articles

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)

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