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Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/34914
Title: Homoheteroaromaticity: the case study of azepine and dibenzazepine
Authors: Dardonville, Christophe; Jimeno, M. Luisa; Alcorta, Ibon; Elguero, José
Keywords: 1H-azepine
5H-dibenz[b, f]azepine
Issue Date: 2004
Publisher: Royal Society of Chemistry (Great Britain)
Citation: Organic and Biomolecular Chemistry 2 : 1587-1591 (2004)
Abstract: Geometrical and energetic DFT calculations as well as GIAO and NICS chemical shifts have been calculated for 1H-azepine and 5H-dibenz[b, f]azepine and their cations. The last compound has been studied experimentally by 1H and 13C NMR in neutral and acidic conditions establishing that the cation corresponds to an N-protonated structure. The conclusion is that the neutral molecules are antiaromatic while the cations are aromatic (homoheteroaromaticity).
Publisher version (URL): http://dx.doi.org/10.1039/B314742H
URI: http://hdl.handle.net/10261/34914
ISSN: 1477-0520
DOI: 10.1039/b314742h
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