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Title: A test of clar aromatic sextet theory
Authors: Gutman I.
Radenkovic, Slavko
Antić, Marija
Đurđević Nikolić, Jelena
Journal: Journal of the Serbian Chemical Society
Issue Date: 1-Jan-2013
Abstract: The Clar aromatic sextet theory predicts that the intensity of cyclic conjugation in chevron-type benzenoid hydrocarbons monotonically decreases along the central chain. This regularity has been tested by means of several independent theoretical methods (by the energy effects of the respective sixmembered rings, as well as by their HOMA, NICS, and SCI values, calculated at the B3LYP/6-311G(d,p) level of DFT theory). Our results show that the predictions of Clar theory are correct only for the first few members of the chevron homologous series, and are violated at the higher members. This indicates that Clar theory is not universally applicable, even in the case of fully conjugated benzenoid molecules.
Type: article
DOI: 10.2298/JSC130520057G
ISSN: 03525139
SCOPUS: 84887595415
Appears in Collections:Faculty of Science, Kragujevac

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