Synthesis, X-ray crystal structures, electrochemistry and theoretical investigation of a tetradentate nickel and copper Schiff base complexes

New tetradentate mononuclear nickel(II) [NiL] and pentadentate binuclear copper(II) [Cu2L2H2O], H2O Schiff base complexes have been synthesized. The crystal structures of [NiL] and [Cu2L2H2O], H2O have been determined by X-ray diffraction method showing distorted square-planar geometry for [NiL] and...

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Published inJournal of molecular structure Vol. 1148; pp. 238 - 246
Main Authors Rahmouni, Samra, Djedouani, Amel, Anak, Barkahem, Tabti, Salima, Bendaas, Abderrahmen, Bencharif, Mustapha, François, Michel, Fleutot, Solenne, Rabilloud, Franck
Format Journal Article
LanguageEnglish
Published Elsevier B.V 15.11.2017
Elsevier
Subjects
Chemical Sciences
Crystallography electrochemistry
Engineering Sciences
Metal complexes
Physics
Quantum chemical calculations (DFT)
Quantum chemical calculations (DFT)
Metal complexes
Crystallography electrochemistry
Quantum chemical Calculations (DFT)
Crystallography Electrochemistry
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Summary:New tetradentate mononuclear nickel(II) [NiL] and pentadentate binuclear copper(II) [Cu2L2H2O], H2O Schiff base complexes have been synthesized. The crystal structures of [NiL] and [Cu2L2H2O], H2O have been determined by X-ray diffraction method showing distorted square-planar geometry for [NiL] and distorted tetragonal pyramid geometry for [Cu2L2H2O], H2O. In both complexes, the dehydroacetic acid functional group engages in a deprotonated manner and coordination occurs through the nitrogen atoms of the imine function and the phenolic oxygen. Density Functional Theory calculations are carried out for the determination of the optimized structures. The fundamental vibrational wave numbers are calculated and a good agreement between observed and calculated wave numbers is achieved.
ISSN:0022-2860
1872-8014
0022-2860
DOI:10.1016/j.molstruc.2017.07.032