Experimental and theoretical characterization of a new Schiff-base ligand

محورهای موضوعی : Journal of Chemical Reactivity and Synthesis

S. Ali Beyramabadi ¹ (aDepartment of Chemistry, Faculty of Science, Islamic Azad University, Mashhad branch, Mashhad, Iran)
Ali Morsali ² (aDepartment of Chemistry, Faculty of Science, Islamic Azad University, Mashhad branch, Mashhad, Iran)
Malihe Javan Khoshkholgh ³ (Department of Chemistry, Faculty of Science, Birjand University, Birjand, Iran)
Abbas Ali Esmaeili ⁴ (Department of Chemistry, Faculty of Science, Birjand University, Birjand, Iran)

تاریخ دریافت : 1395/03/05 تاریخ پذیرش : 1395/03/05 تاریخ انتشار : 1390/02/11

کلید واژه: DFT, Schiff base, IR Assignment, NMR, Dipyridoxyl,

چکیده مقاله :

Here, new N,N′-dipyridoxyl(4,4''-diaminodiphenylether) Schiff-base ligand has been synthesized and characterized by IR, 1H NMR and mass spectrometry. Also, geometry optimization and theoretical assignment of IR spectrum of the ligand have been computed by employing density functional theory (DFT) method. Two pyridine rings and benzene rings in the bridge region are not in the same plane. The calculated results are good in agreement with the experimental ones, confirming validity of the optimized structure for the ligand.