| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5225895 | Tetrahedron | 2008 | 11 Pages |
Abstract
The tautomerism and aromaticity of 44 neutral and the corresponding 60 protonated azapentalenes were studied. The tautomerism was based on the calculated relative energies of the different tautomers, from two to three and nine nitrogen atoms. The aromaticity was estimated from the NICS values of both rings of azapentalenes. The possible relationship between both properties was assessed. The calculation was carried out at the B3LYP/6-311++Gââ computational level. MEP and NBO analysis were carried out on the studied compounds.
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Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Ibon Alkorta, Fernando Blanco, José Elguero,