Please use this identifier to cite or link to this item: https://scidar.kg.ac.rs/handle/123456789/9802
Title: Verifying the modes of cyclic conjugation in tetrabenzo[bc,ef,op,rs] circumanthracene
Authors: Gutman I.
Đurđević Nikolić, Jelena
Matović, Zoran
Antić, Marija
Issue Date: 2012
Abstract: Cyclic conjugation in the empty central ring of tetrabenzo-[bc,ef,op,rs]circumanthracene (TBCA) is stronger than in its neighboring nonempty rings, contradicting the predictions of Kekulé-structure-based theoretical models. Earlier examples of such anomalous cyclic conjugation were observed in highly strained, non-planar benzenoid systems. As the molecule of TBCA is perfectly planar and strain-free, it was possible to test and verify its cyclic conjugation pattern by means of high-level, B3LYP/6-311+G(d,p), ab initio DFT calculations. © 2012 Copyright (CC) SCS.
URI: https://scidar.kg.ac.rs/handle/123456789/9802
Type: article
DOI: 10.2298/JSC120518064G
ISSN: 0352-5139
SCOPUS: 2-s2.0-84870192608
Appears in Collections:Faculty of Science, Kragujevac

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