title: Coordination chemistry, thermodynamics and DFT calculations of copper(II) NNOS Schiff base complexes.
abstract: Synthesis, magnetic and spectroscopy techniques are described for five copper(II) containing tetradentate Schiff bases are synthesized from methyl-2-(N-2'-aminoethane), (1-methyl-2'-aminoethane), (3-aminopropylamino)cyclopentenedithiocarboxylate. Molar conductance and infrared spectral evidences indicate that the complexes are four-coordinate in which the Schiff bases are coordinated as NNOS ligands. Room temperature μeff values for the complexes are 1.71-1.80B.M. corresponding to one unpaired electron respectively. The formation constants and free energies were measured spectrophotometrically, at constant ionic strength 0.1M (NaClO4), at 25˚C in DMF solvent. Also, the DFT calculations were carried out to determine the structural and the geometrical properties of the complexes. The DFT results are further supported by the experimental formation constants of these complexes.
authors.affiliation: Department of Chemistry, Darab branch, Islamic Azad University, Darab 7481783143-196, Islamic Republic of Iran. Electronic address: esmaielzadehsheida@yahoo.com.
authors.forename: Sheida
authors.initials: S
authors.lastname: Esmaielzadeh
authors.affiliation: Department of Chemistry, Darab branch, Islamic Azad University, Darab 7481783143-196, Islamic Republic of Iran.
authors.forename: Leila
authors.initials: L
authors.lastname: Azimian
authors.affiliation: Department of Chemistry, Darab branch, Islamic Azad University, Darab 7481783143-196, Islamic Republic of Iran.
authors.forename: Khadijeh
authors.initials: K
authors.lastname: Shekoohi
authors.affiliation: Chemistry Department, Faculty of Sciences, Persian Gulf University, Bushehr 75169, Islamic Republic of Iran.
authors.forename: Khosro
authors.initials: K
authors.lastname: Mohammadi
mesh_terms: D000588:Amines / Q000737:chemistry*; D056831:Coordination Complexes / Q000737:chemistry*; D003300:Copper / Q000737:chemistry*; D004980:Ethane / Q000737:chemistry*; D008958:Models, Molecular; D012545:Schiff Bases / Q000737:chemistry*; D013057:Spectrum Analysis; D013816:Thermodynamics
chemical_list: D000588:Amines; D056831:Coordination Complexes; D012545:Schiff Bases; D003300:Copper; D004980:Ethane
keywords: Aminoethane compounds; DFT calculations; Formation constant; Schiff base complexes