Open AccessN,N′-Dipyridoxyl(1,8-diamino-3,6-dioxaoctane) Schiff-base: Synthesis, experimental and theoretical identification
Author(s) -
S. Ali Beyramabadi,
Ali Morsali,
Mohammad Reza Bozorgmehr,
Malihe Javan Khoshkholgh,
Abbas Ali Esmaeili
Publication year - 2013
Publication title -
bulletin of the chemical society of ethiopia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.288
H-Index - 25
eISSN - 1726-801X
pISSN - 1011-3924
DOI - 10.4314/bcse.v27i2.12
Subject(s) - chemistry , schiff base , density functional theory , intramolecular force , hydrogen bond , proton nmr , carbon 13 nmr , crystallography , computational chemistry , molecule , stereochemistry , organic chemistry
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