Electron delocalization and aromaticity in linear polyacenes: atoms in molecules multicenter delocalization index.
نویسندگان
چکیده
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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ورودعنوان ژورنال:
- The journal of physical chemistry. A
دوره 110 24 شماره
صفحات -
تاریخ انتشار 2006