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    STUDIA CHEMIA - Issue no. 3 / 2011  
         
  Article:   PM3 CONFORMATIONAL ANALYSIS OF THE (3S,5S,6S)-6 ACETYLAMIDOPENICILLANIC ACID. ELECTRONIC PROPERTIES.

Authors:  DANIELA IVAN, MIRCEA MRACEC. 		 
       
         
  Abstract:  A conformational analysis with the semiempirical PM3 method was performed for (3S,5S,6S)-6-acetylamidopenicillanic acid. 105 distinct conformers were found within 25.53 kcal/mol. Dependence of some electronic properties of these conformers (HOMO and LUMO energies, dipole moment, νmin minimum vibration energy, maximum vibration energy νMAX., zero point vibration energy (ZPVE) and charge densities on atoms S1, N4, N14, O8, O12, O13 and O17) with respect to some geometric characteristics : pseudochirality of the N14 atom, the syn-anti arrangement of the O17 and H28 atoms of the amidic group and the three puckering classes of the thyazolidinic cycle noted with a, b, c, is demonstrated.

Keywords: conformational analysis, (3S,5S,6S)-6-acetylamidopenicilanic acid, PM3 method, electronic properties 		 
         
     
         
         
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