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