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    STUDIA PHYSICA - Ediţia nr.Sp. Issue din 2003  
         
  Articol:   WHICH RADICALS ARE FORMED BY ELECTROCHEMICAL REDUCTION OF THE NO2 GROUP IN DINITROFURYL-HYDRAZID HYDRAZONE? AN ESR AND DFT STUDY.

Autori:  VASILE CHIŞ, VASILE MICLĂUŞ, L. MUREŞAN, GHEORGHE DAMIAN, L. DAVID, O. COZAR.
 
       
         
  Rezumat:  This work deals with the possible paramagnetic products obtained during the electrochemical reduction of NO2 group from dinitrofuryl-hydrazid-hydrazone (DNFHH) compound and is based on the analysis of experimental data obtained by ESR spectroscopy and the theoretical results provided by Density Functional Theory (DFT) calculations. The pronounced asymmetry and complexity of the ESR spectrum, recorded during the electrochemical reduction of DNFHH, suggests the superposition of the spectra due to more radicals simultaneously present in the sample. The principal pattern of the ESR hyperfine structure was simulated assuming the interaction of the unpaired electron with one nitrogen nucleus, with isotropic hyperfine coupling constant (hfcc) of 9.73G and two protons with 5.07G and 1.01G hfccs, respectively. Based on the structure of DNFHH compound, the ESR parameters deduced by simulation, and in conjunction with the theoretical results provided by DFT calculations, we propose a radical of RNO2H-type to be responsible for the hyperfine structure of the experimental ESR spectrum.  
         
     
         
         
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