Structure of 3-aminopyridine betaine hydrochloride studied by X-ray diffraction, DFT calculations, FTIR and NMR spectroscopy

  • Kowalczyk I
  • Katrusiak A
  • Szafran M
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The structure of 3-aminopyridine betaine hydrochloride (1-carboxymethyl-3- aminopyridinium chloride), 3-NH2PBH·Cl, has been studied by X-ray diffraction, B3LYP/6-311G(d,p) calculations, FTIR and NMR spectra. The compound crystallized in monoclinic, space group P21/c in the crystal, the Cl-anion is connected with protonated betaine via the hydrogen bond O-H⋯Cl of 2.946(3) . Both protons of the NH2group are engaged in hydrogen bonds with the neighboring molecules: N(2)-H(2B)⋯O(2) of 2.905(6) and N(2)-H(2B)⋯Cl(1) of 3.324(3) . The Cl-ion interacts electrostatically with three neighboring molecules. The probable assignments of the anharmonic experimental solid state vibrational frequencies of the investigated compound, based on the calculated frequencies in vacuum at the same level of theory for optimized structure, have been made. Correlations between the experimental13C and1H NMR chemical shifts (δexp) and the GIAO/B3LYP/6-311G(d,p) calculated magnetic isotropic shielding (σcal) in DMSO and D2O, δexp= a + b · σcalc, are reported. © 2010 Elsevier B.V. All rights reserved.

Author-supplied keywords

  • 3-Aminopyridine betaine hydrochloride
  • DFT calculations
  • FTIR and NMR spectra
  • X-ray diffraction

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