Abstract
Bis(1-methyl-6-oxyquinolinium) hydroiodide, (6QB) 2HI ( 1), has been characterized by X-ray diffraction, B3LYP calculations, FTIR and NMR spectroscopy. The complex crystallizes in triclinic P 1 ¯ space group. A pair of 6QB molecules is bridged by the O·H·O hydrogen bond of 2.450(2) Å. The anion I - electrostatically interacts with both positively charged nitrogen atoms of the neighboring 6QB molecules. The isolated entities of the complex were analyzed at the B3LYP/6-311G(d,p) level of theory in order to determine the influence of counter ions (X − = I −, Br −, Cl − and ClO 4 - ) on the hydrogen bond in (6QB) 2HX ( 2– 5). The FTIR spectra of (6QB) 2HI and (6QB) 2HClO 4 show a broad and intense absorption in the 1500–400 cm −1 region, typical for short hydrogen bonds. Both 1H and 13C chemical shifts depend on the acid–base stoichiometry and counter ions.
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