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.
Bultinck
Patrick
P
Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281, B-9000 Gent, Belgium. Patrick.Bultnick@Ugent.be
Rafat
Michel
M
Ponec
Robert
R
Van Gheluwe
Bart
B
Carbó-Dorca
Ramon
R
Popelier
Paul
P