C. Dardonville, M. Jimeno, I. Alkorta
May 25, 2004
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0
Influential Citations
20
Citations
Journal
Organic & biomolecular chemistry
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).