Citation: HU Ai-Bin, PAN Zhi-Quan, CHENG Qing-Rong, ZHOU Hong. Experimental and Theoretical Evidence for Supramolecular Self-Assembly and Hydrogen Bonding between Squaric Acid and 2,6-Bis(2-benzimidazolyl)pyridine[J]. Acta Physico-Chimica Sinica, ;2016, 32(3): 665-670. doi: 10.3866/PKU.WHXB201512252 shu

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

1.
College of Chemistry and Environmental Engineering, Wuhan Institute of Technology, Wuhan 430073, P. R. China

Corresponding author: ZHOU Hong,
Received Date: 29 October 2015
Available Online: 24 December 2015
Fund Project: 国家自然科学基金(21171135,21301131)资助项目 (21171135,21301131)

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.
- Intermolecular hydrogen bonding,
- Variable temperature infrared,
- Density functional theory,
- Atoms in molecules theory
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