N,N '-DIPYRIDOXYL(1,8-DIAMINO-3,6-DIOXAOCTANE) SCHIFF-BASE: SYNTHESIS, EXPERIMENTAL AND THEORETICAL IDENTIFICATION

作者：Beyramabadi S Ali^*; Morsali Ali; Bozorgmehr Mohammad Reza; Khoshkholgh Malihe Javan; Esmaeili Abbas Ali

来源：Bulletin of the Chemical Society of Ethiopia, 2013, 27(2): 273-280.

DOI：10.4314/bcse.v27i2.12

• Schiff base
• N,N '-dipyridoxyl(1,8-diamino-3,6-dioxaoctane)
• DFT
• B3LYP

The N,N'-dipyridoxyl(1,8-diamino-3,6-dioxaoctane) (=H2L) Schiff-base has been synthesized and characterized by IR, H-1 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 H-1 and C-13 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.

• 出版日期2013