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    STUDIA PHYSICA - Issue no. 1 / 2002  
         
  Article:   AM1/INDO SEMIEMIPRICAL CALCULATIONS ON TYROSYL RADICAL.

Authors:  VASILE CHIŞ.
 
       
         
  Abstract:  Semiempirical calculations are used to obtain the hyperfine coupling constants (hccs) for phenol ring and β-methylene protons in tyrosyl radical. Unpaired spin distribution in the aromatic ring has been calculated by the two-center dipole approximation for the radical produced in different systems. A comparison is made between the geometry of the radical optimized by the semiempirical Austin Model 1 (AM1) and the parent molecule. Proton hyperfine coupling constants are calculated by Intermediate Neglect of Differential Overlap (INDO) method for comparison with experimental determinations.  
         
     
         
         
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