Experimental and theoretical characterization of a new Schiff-base ligand

Subject Areas :

S. Ali Beyramabadi ¹ , Ali Morsali ² , Malihe Javan Khoshkholgh ³ , Abbas Ali Esmaeili ⁴

1 - aDepartment of Chemistry, Faculty of Science, Islamic Azad University, Mashhad branch, Mashhad, Iran
2 - aDepartment of Chemistry, Faculty of Science, Islamic Azad University, Mashhad branch, Mashhad, Iran
3 - Department of Chemistry, Faculty of Science, Birjand University, Birjand, Iran
4 - Department of Chemistry, Faculty of Science, Birjand University, Birjand, Iran

Received: 2016-05-25 Accepted : 2016-05-25 Published : 2011-05-01

Keywords: DFT, Schiff base, IR Assignment, NMR, Dipyridoxyl,

Abstract :

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.