title: Experimental and theoretical spectroscopic study and structural determination of nickel(II) tridentate Schiff base complexes.
abstract: Some new complexes of [NiL(PR3)] (where L=(E)-1-[(2-amino-5-nitrophenyl)iminio-methyl]naphthalene-2-olate (L(1)), (E)-1-[(2-hydroxiphenyl)iminio-methyl]naphthalene-2-olate (L(2)), R=Bu and Ph) containing tridentate ONN and ONO Schiff bases were synthesized and characterized by IR, UV-Vis, (1)H-NMR spectroscopy and elemental analysis. The geometry of [NiL(1)(PBu3)] and [NiL(2)(PBu3)] complexes were determined by X-ray crystallography. It was indicated that the complexes have a square planar structure and four coordinates in the solid state. Theoretical calculations were also performed to optimize the structures of the ligands and complexes in the gas phase and ethanol solvent, separately to confirm the structures proposed by X-ray crystallography. In addition, UV-Visible and IR spectra of the complexes were calculated and compared with the corresponding experimental spectra to complete the experimental structural identification.
authors.affiliation: Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111, Iran. Electronic address: akianfar@cc.iut.ac.ir.
authors.forename: Ali Hossein
authors.initials: AH
authors.lastname: Kianfar
authors.affiliation: Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111, Iran.
authors.forename: Hossein
authors.initials: H
authors.lastname: Farrokhpour
authors.affiliation: Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111, Iran.
authors.forename: Parin
authors.initials: P
authors.lastname: Dehghani
authors.affiliation: Department of Chemistry, Shahid Beheshti University, G. C., Evin, Tehran 1983963113, Iran.
authors.forename: Hamid Reza
authors.initials: HR
authors.lastname: Khavasi
keywords: DFT calculation; Nickel Schiff base complexes; Tridentate Schiff bases; X-ray crystallography