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Aromaticity

Density deformations also reflect the concepts of pi cloud and aromaticity. For deformation values over 0.01, contour surfaces of aromatic molecules are much like those commented in case of double bonds. They only show the charge concentrations associated to the skeleton of conjugated double bonds (intermediate between single and double). If the contour value is lowered to follow  the corresponding evolution of the charge accumulation, a growth of upward and downward protuberancies is observed in the middle of the double bond. Additional lowering shows that the protuberancies acquire a shape like two opposite mushrooms. In aromatic compounds, the tops of adjacent  mushrooms  tend to join, forming a  sandwich cloud that encloses the deformations of the internal skeleton. The following pictures show the evolution of charge accumulation in case of  benzene. Two views (left and right plates)with only positive contours have been chosen for a better understanding.


   

 

   

   

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