N,N′-Dipyridoxyl(1,8-diamino-3,6-dioxaoctane) Schiff-base: Synthesis, experimental and theoretical identification

  • S.A. Beyramabadi
  • A. Morsali
  • M.R. Bozorgmehr
  • M.J. Khoshkholgh
  • A.A. Esmaeili
Keywords: Schiff base, N, N′-dipyridoxyl(1, 8-diamino-3, 6-dioxaoctane), DFT, B3LYP

Abstract

The N,N′-dipyridoxyl(1,8-diamino-3,6-dioxaoctane) (=H2L) Schiff-base has been synthesized and characterized by IR, 1H NMR, mass spectrometry and elemental analysis. Its optimized geometry and theoretical vibrational frequencies have been computed using density functional theory (DFT) method via the B3LYP functional. Also, its 1H and 13C NMR chemical shifts have been calculated at the same computational level. In optimized geometry of the H2L, the two pyridine rings are perpendicular to each other. The phenolic hydrogens are engaged in intramolecular-hydrogen bonds with the azomethine nitrogens.

 

KEY WORDS: Schiff base, N,N′-dipyridoxyl(1,8-diamino-3,6-dioxaoctane), DFT, B3LYP

 

Bull. Chem. Soc. Ethiop. 2013, 27(2), 273-280.

DOI: http://dx.doi.org/10.4314/bcse.v27i2.12

Published
2013-05-17
Section
Articles

Journal Identifiers


eISSN: 1726-801X
print ISSN: 1011-3924