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    STUDIA PHYSICA - Issue no. 2 / 2011  
         
  Article:   VIBRATIONAL AND DFT STUDY OF CALCON AND ITS METAL COMPLEXES.

Authors:  L. SZABÓ, N. LEOPOLD, VASILE CHIŞ. 		 
       
         
  Abstract:  This study presents a complete vibrational characterization of 2-hydroxy-1-(2-hydroxy-1-naphthylazo)naphthalene-4-sulfonic acid sodium salt (Calcon) molecule and a method for the identification of metal complexes of Calcon with Al(III), Mn(II), Fe(III) and Cu(II) by employing surface enhanced Raman scattering (SERS). In this work, Calcon was studied by FTIR/ATR, FT-Raman and DFT investigations. Molecular geometry optimization, molecular electrostatic potential (MEP) and vibrational frequencies calculations were performed at B3LYP/6–31G(d) level of theory for the Calcon molecule. Differentiation between Calcon complexes with Al(III), Mn(II), Fe(III) and Cu(II) is demonstrated and characteristic SERS spectral features of each complex are identified.

Keywords: Calcon; DFT; FTIR; FT-Raman; SERS 

  
         
     
         
         
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