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    STUDIA CHEMIA - Issue no. 1 / 2015  
         
  Article:   THEORETICAL EVALUATION OF THE AROMATIC CHARACTER OF AZA-PHOSPHA-CORONENES.

Authors:  MIRCEA DIUDEA. 		 
       
         
  Abstract:   Three aza-phospha-compounds, derivatives of coronenes with N and P atoms in ortho, meta and para positions, were proposed. Their possible aromatic character was evaluated by means of local and global aromaticity indices like HOMA, NICS, PDI and HOMO-LUMO gap. The influence of the heteroatom has been discussed, all the results being compared to the ones obtained for coronene. Graphical representations of the Laplacian of electron density outline the influence of the heteroatoms on the aromaticity of the investigated compounds. 

Keywords: aromaticity, heterocyclic compounds, NICS index, ab initio.
 
         
     
         
         
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