Electron Delocalization and Aromaticity in Linear Polyacenes: Atoms in Molecules Multicenter Delocalization Index
The Journal of Physical Chemistry A2006Vol. 110(24), pp. 7642–7648
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Abstract
Molecular aromaticity in the linear polyacenes is investigated using an atoms in molecules based six center index (SCI-AIM) which measures the electron delocalization. SCI-AIM values for the linear polyacenes indicate decreasing aromaticity going from outer to inner rings in the polyacene series. The SCI-AIM approach is compared to a Mulliken-like approach, and a critical comparison to the PDI index is made.
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