Electron delocalization and aromaticity in linear polyacenes: atoms in molecules multicenter delocalization index |
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| Authors: | Bultinck Patrick Rafat Michel Ponec Robert Van Gheluwe Bart Carbó-Dorca Ramon Popelier Paul |
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| Institution: | Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281, B-9000 Gent, Belgium. Patrick.Bultnick@Ugent.be |
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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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