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    STUDIA PHYSICA - Issue no. 2 / 2014  
         
  Article:   METHODS AND MODELS FOR CALCULATING NMR SPECTRA: LEVETIRACETAM AS A TEST CASE.

Authors:  VASILE CHIŞ. 		 
       
         
  Abstract:  The conformational and free energy landscape of levetiracetam (LEV) have been explored by DFT calculations, in gas-phase as well as in water, both for its monomeric and dimeric structures. The energetic order, relative free energies and Boltzmann populations have been calculated at B3LYP/6-31G+(2d,2p) level of theory. Six monomers and nine dimers of the three most stable conformers in water were considered. The identified monomers and dimers were then used to compute the population-averaged NMR spectra using Boltzmann statistics. Besides the two monomeric and dimeric structural models, two different procedures have been used for obtaining the calculated chemical shifts: the classical referencing method to TMS and the scaling procedure.

Keywords: Levetiracetam; conformational analysis; NMR; DFT. 		 
         
     
         
         
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