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

doi:10.3866/PKU.WHXB201512252

Abstract

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

Ai-Bin HU,Zhi-Quan PAN,Qing-Rong CHENG,Hong ZHOU. Experimental and Theoretical Evidence for Supramolecular Self-Assembly and Hydrogen Bonding between Squaric Acid and 2, 6-Bis(2-benzimidazolyl)pyridine[J].Acta Phys. -Chim. Sin., 2016, 32(3): 665-670.

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

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