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- Title
Verifying the modes of cyclic conjugation in tetrabenzo[bc,ef,op,rs]circumanthracene.
- Authors
GUTMAN, IVAN; ÐURÐEVIĆ, JELENA; MATOVIĆ, ZORAN; MARKOVIĆ, MARIJA
- Abstract
Cyclic conjugation in the "empty" central ring of tetrabenzo[bc,ef,op,rs]circumanthracene (TBCA) is stronger than in its neighboring "non-empty" 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.
- Subjects
ANTHRACENE; CHEMICAL models; BIOCONJUGATES; MOLECULAR structure; DENSITY functional theory; ANALYTICAL chemistry
- Publication
Journal of the Serbian Chemical Society, 2012, Vol 77, Issue 10, p1401
- ISSN
0352-5139
- Publication type
Article
- DOI
10.2298/JSC120518064G