Molecular structure of the 1:2 complex of 2-quinuclidinium-butyrate with p-hydroxybenzoic acid

作者：Dega Szafran Z^*; Katrusiak A; Szafran M

来源：Journal of Molecular Structure, 2011, 994(1-3): 144-149.

DOI：10.1016/j.molstruc.2011.03.008

• Quinuclidinium-butyrate inner salt
• p-Hydroxybenzoic acid
• X-ray diffraction
• DFT calculations
• FTIR and NMR spectroscopy
• Hydrogen bonds

The structure of the 1:2 complex of 2-quinuclidinium-butyrate, QNBu, with p-hydroxybenzoic acid, HBA, (1) has been determined by X-ray diffraction, DFT calculations, and the complex was characterized by FUR and NMR spectroscopy. The crystals are triclinic, space group P (1) over bar. The QNBu and HBA molecules are linked by medium-strong O-H center dot center dot center dot O hydrogen bonds into a double strand related by two types of inversion centers, each inside different H-bonded rings. The O center dot center dot center dot O distances vary between 2.652(3) and 2.720(2) angstrom. The FTIR spectrum of the solid complex is consistent with the X-ray results. The second-derivative IR spectrum and calculated frequencies for the optimized structure of QNBu center dot 2HBA were used to explain the FTIR spectrum in the carbonyl-carboxylate region. The interpretation of H-1 and C-13 NMR spectra has been based on 2D experiments and calculated GIAO/B3LYP/6-31G(d, p) magnetic isotropic shielding constants.

• 出版日期2011-5-17