Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach
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چکیده
منابع مشابه
Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach
The relative aromaticity of benzenoid rings in the linear polyacenes is investigated using two novel aromaticity approaches. According to the first, the aromaticity of individual benzene rings was gauged by the values of six-center bond indices (SCI) calculated within the so-called Generalized Population Analysis (GPA). In the second approach, the same goal is addressed using the theory of Mole...
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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 ...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2006
ISSN: 0192-8651,1096-987X
DOI: 10.1002/jcc.20491