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

  • Kowalczyk I
  • Katrusiak A
  • Szafran M
  • 6

    Readers

    Mendeley users who have this article in their library.
  • 7

    Citations

    Citations of this article.

Abstract

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

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document

Authors

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free