S. Beyramabadi, A. Morsali, M. Bozorgmehr
May 17, 2013
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Influential Citations
3
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Journal
Bulletin of The Chemical Society of Ethiopia
Abstract
The N,N′-dipyridoxyl(1,8-diamino-3,6-dioxaoctane) (=H 2 L) Schiff-base has been synthesized and characterized by IR, 1 H 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 1 H and 13 C NMR chemical shifts have been calculated at the same computational level. In optimized geometry of the H 2 L, 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