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 Molecular Quantum Similarity (MQS). Both independent approaches are found to correlate very well, and both point toward decreasing aromaticity in any linear polyacenes upon going from the outer to inner rings.
Bultinck
Patrick
P
Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281, B-9000 Gent, Belgium. patrick.bultinck@ugent.be
Ponec
Robert
R
Carbó-Dorca
Ramon
R