title: Synthesis, experimental and theoretical characterization of N,N'-dipyridoxyl (1,4-butanediamine) Schiff-base ligand and its Cu(II) complex.
abstract: A new N,N'-dipyridoxyl(1,4-butanediamine) [=H(2)BS] Schiff-base ligand and its Cu(II) salen complex, [Cu(BS)(H(2)O)(CH(3)OH)], were synthesized and characterized by IR, UV-vis, (1)H NMR, mass spectrometry and elemental analysis. Also, full optimization of the geometries, (1)H NMR chemical shifts (for the H(2)BS) and vibrational frequencies were calculated by using density functional theory (DFT) method. Structure of the H(2)BS ligand is not planar, i.e. two pyridine rings are not in the same plane. In the structure of the Cu complex, the Schiff-base ligand acts as a dianionic tetradentate ligand in N, N, O(-), O(-) manner. The coordinating atoms of BS(2-) occupy equatorial positions of the octahedral complex, where the H(2)O and CH(3)OH ligands locate at axial positions. The calculated results are in good agreement with the experimental data, confirming the suitability of the proposed and optimized structures for the H(2)BS ligand and its Cu complex.
authors.affiliation: Department of Chemistry, Ferdowsi University of Mashhad, Mashhad, Iran. heshtiagh@ferdowsi.um.ac.ir
authors.forename: Hossein
authors.initials: H
authors.lastname: Eshtiagh-Hosseini
authors.forename: Mohammad R
authors.initials: MR
authors.lastname: Housaindokht
authors.forename: S Ali
authors.initials: SA
authors.lastname: Beyramabadi
authors.forename: S Hamid Mir
authors.initials: SH
authors.lastname: Tabatabaei
authors.forename: Abbas Ali
authors.initials: AA
authors.lastname: Esmaeili
authors.forename: Malihe Javan
authors.initials: MJ
authors.lastname: Khoshkholgh
mesh_terms: D003300:Copper / Q000737:chemistry*; D003959:Diamines / Q000138:chemical synthesis* / Q000737:chemistry*; D008024:Ligands; D013058:Mass Spectrometry / Q000379:methods; D015394:Molecular Structure; D011736:Pyridoxine / Q000031:analogs & derivatives*; D012545:Schiff Bases / Q000138:chemical synthesis* / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D003959:Diamines; D008024:Ligands; D012545:Schiff Bases; D003300:Copper; D011736:Pyridoxine