پديدآورندگان :
Taghizadeh Leila Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran , Montazerozohori Morteza mmzohori@yu.ac.ir Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran; , Masoudiasl Ardavan Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran , Joohari Shiva Department of Chemistry, Faculty of Engineering, University of Guilan, Rasht, Iran
كليدواژه :
Complex , DFT , HOMO , LUMO , MEP
چكيده فارسي :
two new zinc pseudohalide complexes with a new bidentate schiff base ligand (L) have been prepared and characterized by different physical and spectroscopic techniques. The geometry of complexes was optimized by means of DFT/B3LYP method using the LANL2DZ basis set. Results showed that the Zn(II) ion in both complexes is in a distorted tetrahedral environment with τ4 index of 0.918 for [ZnL(NCS)2] and 0.836 for [ZnL(N3)2]. In both complexes, HOMO is mainly localized on pseudohalides connected to metal center while LUMO is delocalized on one side of Schiff base ligand from phenyl ring to imine group. The molecular electrostatic potential (MEP) map showed that the regions having the negative potential are over the noncoordinated part of pseudohalides and the regions having the maximum positive potential are mainly over the hydrogen atoms of Schiff base ligand.
