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    STUDIA CHEMIA - Issue no. 3 / 2011  
         
  Article:   SPECTRAL INVESTIGATIONS AND DFT STUDY OF MIXED THEOPHYLLINE-N,N-CHELATING LIGAND COPPER(II) COMPLEXES .

Authors:  LEONTIN DAVID. 		 
       
         
  Abstract:  Three new mixed-ligand theophylline (th) complexes, [Cu(th)2(dmen)(H2O)]•H2O•(1), [Cu(th)2(tmeda)(H2O)]•0.5H2O (2) and [Cu(th)2(dpen)(H2O)]•5H2O (3), were synthesized and investigated by means of infrared and ESR spectroscopic methods. As co-ligands the following ethylenediamine derivatives were used: N,N-dimethyl-ethylenediamine (dmen), N,N,N’,N’-tetramethyl-ethylenediamine (tmeda) and meso-1,2-diphenyl-ethylenediamine (dpen). Structural parameters of the complexes were investigated by using the unrestricted Becke three-parameter hybrid exchange functional, combined with the Lee–Yang–Parr correlation functional (B3LYP) and LANL2DZ basis set for geometry optimizations. Complexes 1-3 adopt square pyramidal geometries.

Keywords: copper(II) complexes, electron paramagnetic resonance, meso-1,2-diphenyl-ethylenediamine, N, N-dimethyl-ethylenediamine, N, N, N’, N’-tetramethyl-ethylenediamine, theophylline, DFT 		 
         
     
         
         
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