Open AccessVerifying the modes of cyclic conjugation in tetrabenzo[bc,ef,op,rs]circumanthracene
Author(s) -
Iván Gutman,
Jelena Djurdjevic,
Zoran D. Matović,
Marija Markovic
Publication year - 2012
Publication title -
journal of the serbian chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.227
H-Index - 45
eISSN - 1820-7421
pISSN - 0352-5139
DOI - 10.2298/jsc120518064g
Subject(s) - chemistry , planar , ring (chemistry) , molecule , stereochemistry , ab initio , computational chemistry , organic chemistry , computer science , computer graphics (images)
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 Kekulè-structure-based theoretical models. Earlier examples of such anomalous cyclic conjugation were observed in highly strained, non-planar benzenoid systems. Because the molecule of TBCA is perfectly planar and strain-free, its cyclic conjugation pattern could be tested and verified by means of high-level, B3LYP/6- 311+G(d,p), ab initio DFT calculations
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