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
Highlights
Schiff bases due to structural varieties and unique characteristics are the most versatile studied ligands in coordination chemistry [1, 2] and their metal complexes play an important role in the development of inorganic chemistry [3].A variety of applications, including biological [4, 5], analytical [6, 7] and industrial use as catalysts [8, 9], make the Schiff-base ligands and their complexes to be of great importance
With the continuation of our studies [11,12,13], here we report the synthesis and experimental characterization of the N,N′-dipyridoxyl(1,8-diamino-3,6-dioxaoctane) (=H2L) Schiff bases, where the 1,8-diamino-3,6-dioxaoctane moiety acts as a bridge between two dipyridoxyl groups
Its 1H and 13C NMR chemical shifts were predicted with respect to tetramethylsilane (TMS), where the GIAO method was used for prediction of the density functional theory (DFT) nuclear shieldings [23]
Summary
Schiff bases due to structural varieties and unique characteristics are the most versatile studied ligands in coordination chemistry [1, 2] and their metal complexes play an important role in the development of inorganic chemistry [3]. A variety of applications, including biological [4, 5], analytical [6, 7] and industrial use as catalysts [8, 9], make the Schiff-base ligands and their complexes to be of great importance. With the continuation of our studies [11,12,13], here we report the synthesis and experimental characterization of the N,N′-dipyridoxyl(1,8-diamino-3,6-dioxaoctane) (=H2L) Schiff bases, where the 1,8-diamino-3,6-dioxaoctane moiety acts as a bridge between two dipyridoxyl groups.
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