Please use this identifier to cite or link to this item: https://scidar.kg.ac.rs/handle/123456789/11503
Title: Aromaticity of Nonplanar Fully Benzenoid Hydrocarbons
Authors: Antić, Marija
Furtula, Boris
Radenkovic, Slavko
Issue Date: 2017
Abstract: © 2017 American Chemical Society. The Clar aromatic sextet theory can provide a qualitative description of the dominant modes of cyclic π-electron conjugation in benzenoid molecules and of the relative stability among a series of isomeric benzenoid systems. In a series of nonplanar fully benzenoid hydrocarbons, the predictions of the Clar theory were tested by means of several different theoretical approaches: topological resonance energy (TRE), energy effect (ef), harmonic oscillator model of aromaticity (HOMA) index, six center delocalization index (SCI), and nucleus-independent chemical shifts (NICS). To assess deviations from planarity in the examined molecules, four different planarity descriptors were employed. It was shown how the planarity indices can be used to quantify the effect of nonplanarity on the local and global aromaticity of the studied systems.
URI: https://scidar.kg.ac.rs/handle/123456789/11503
Type: article
DOI: 10.1021/acs.jpca.7b02521
ISSN: 1089-5639
SCOPUS: 2-s2.0-85021672311
Appears in Collections:Faculty of Science, Kragujevac

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