Journal of Molecular Structure p. 297 - 308 (1994)
Update date:2022-08-28
Topics:
Dega-Szafran, Zofia
Gdaniec, Maria
Grunwald-Wyspianska, Monika
Kowalczyk, Iwona
Szafran, Miroslaw
The crystal structure of bis(pyridine betaine) hydrochloride-d1, monohydrate-d2 has been determined by X-ray analysis.The carboxylate groups of a pair of pyridine betaine molecules are bridged by a deuteron to form a centrosymmetric dimer featuring a very strong hydrogen bond of length 2.444(4) Angstroem.The geometric mass effect (ΔR ca. 0.008 Angstroem) is well within the range observed for this type of hydrogen bond.The FT-IR spectra of polycrystalline 1:1 and 2:1 complexes of pyridine betaine with HNO3, HCl, HBr, HI, HO3SCF3, HClO4, HBF4, and H2SO4 have been investigated in the 4000-200 cm-1 range.In the 1:1 complexes a proton is transferred from the acid to the betaine molecule, C5H5N+CH2COOH*A-, and both the νOH and νC=O frequencies vary with the proton acceptor properties of the anion.The spectra of the 2:1 complexes show broad and intense O*H*O stretching absorptions in the 1500-200 cm-1 range which are slightly affected by the anion and are similar to that for type A acid salts of carboxylic acids.The skeletal vibrations of the betaine residue were identified by second derivative spectroscopy.Evidence based on the νC=O vibration and deuteration suggests that the hydrogen bonds in
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