Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach

Abstract: 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. q 2006 Wiley Periodicals, Inc. J Comput Chem 28: 152–160, 2007 Key words: polyacenes; aromaticity; density function; quantum similarity; multicenter index

• Type: Journal
• Year: 2007
• Where: JCC
• Authors: Patrick Bultinck, Robert Ponec, Ramon Carbó-Dorca
• Keywords: Aromaticity, JCC 2007, Linear Polyacenes, Quantum Similarity