Journal of Physical Chemistry A, Vol.110, No.24, 7642-7648, 2006
Electron delocalization and aromaticity in linear polyacenes: Atoms in molecules multicenter delocalization index
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.