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

zinc(II) halides Schiff base crystal structure density functional theory

CRYSTAL STRUCTURES OF TWO 4-PHENYLBENZOPHENONES, БИЯДЕРНЫЕ КЛАСТЕРНЫЕ КОМПЛЕКСЫ МОЛИБДЕНА, СОДЕРЖАЩИЕ 2,2?-БИПИРИДИЛ ИЛИ 1,10-ФЕНАНТРОЛИН: СИНТЕЗ И СТРОЕНИЕ, ...

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). <...> 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. <...> The mixture was heated at about 50 ēC for 1.5 h and then allowed to cool overnight to room temperature. <...> After evaporation of the solvent the resulting crude solid was collected by filtration and dried at room temperature. <...> Colorless crystals were grown by the slow evaporation technique at room temperature in 25 ml of a methanol-chloroform (1:4 v/v) solution for 5 days. <...> They were allowed to grow to a maximum possible size, then filtered off from the mother liquor and were finally dried at room temperature. <...> Hydrogen atoms were mostly discernible in difference Fourier maps and could be refined to reasonable geometry. <...> The isotropic atomic displacement parameters of hydrogen atoms were evaluated as 1.2Ueq of the parent atom. <...> The analytical data show that the metal to ligand ratio is 1:1 in all the complexes. <...> The Schiff base ligand (2,5-MeO-ba)2En was synthesized in a onestep process and characterized by elemental analyses, infrared and 1H NMR spectroscopy, and single crystal X-ray crystallography. <...> The observed red shift of the —C=N— vibration with an additional coordination to the Zn atom can be attributed to the metal-to-ligand -back 724 A.D. KHALAJI, H. MIGHANI, M. GHOLINEJAD ET AL. <...> Molecular structure of the Schiff base ligand (2,5-MeO-ba)2En, showing 50 % probability displacement ellipsoids and atom <...>

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