2013. 54, 4 – UDC 541.6:547.13:546.47 CHARACTERIZATION AND COMPUTATIONAL STUDIES OF ZINC(II)-HALIDE COMPLEXES WITH A BIDENTATE SCHIFF BASE LIGAND (2,5-MeO-ba)2En: THE CRYSTAL STRUCTURE OF (2,5-MeO-ba)2En A.D. Khalaji1, H. Mighani1, M. Gholinejad1, G. Grivani2, S. Jalali Akerdi2, K. Fejfarova3, M. Dusek3 1Department of Chemistry, Faculty of Science, Golestan University, Gorgan, Iran E-mail: alidkhalaji@yahoo.com & ad.khalaji@gu.ac.ir 2School of Chemistry, Damghan University, Damghan, Iran 3Institute of Physics, Academy of Sciences, Prague, Czech Republic Received March, 4, 2012 In this study four coordinated complexes of zinc(II) halides with a new symmetrical bidentate Schiff base ligand (2,5-MeO-ba)2En are synthesized and characterized. <...> The crystal structure of the Schiff base ligand (2,5-MeO-ba)2En is determined by X-ray crystallography from single crystal data. <...> Also, the optimized geometries of the Schiff base ligand (2,5-MeO-ba)2En and its zinc(II) complexes are calculated using the density functional theory method (B3LYP/6-31G). <...> The obtained structural parameters of (2,5-MeOba)2En are in agreement with the experimental data. <...> Azomethines (known as Schiff bases) formed by the condensation of a primary amine and an aldehyde [ 1, 2 ] developed as a new class of organic compound in 1864 by Hugo Schiff [ 3 ] have been widely used as ligands in the preparation of transition metal complexes [ 4, 5 ] The coordination behavior of Schiff base ligands depends on the metal ion, the reaction conditions, and the nature of the anion used [ 4—12]. <...> As an additional contribution to the synthesis, characterization and crystal structures of transition metal Schiff base complexes and in the course of our ongoing studies of these kinds of materials [22—24 ], we describe here the preparation, characterization and computational studies of a new symmetrical bidentate Schiff base ligand (2,5MeO-ba)2En and its Zn(II) complexes (Fig. 1). <...> Elemental analyses were carried out using a Heraeus CHN-O-Rapid analyzer. 1H-NMR spectra were measured on a BRUKER DRX-500 AVANCE spectrometer at 500 MHz for the Schiff base ligand and at 400 MHz for the zinc(II) complexes. <...> All chemical shifts are reported in q units downfield from TMS. © Khalaji A.D., Mighani H. <...>