Aromaticity of a series of poly-2,7-[N]calicenes
The nucleus independent chemical shift (NICS) criterion of aromaticity is used to evaluate the aromaticity of a series of poly-2,7-[N]calicenes. The geometry and NICS values of all poly-2,7-[N] calicenes and reference molecules (calicene, bicalicene, benzene, cyclopentadienyl anion and cyclopropenyl...
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| Veröffentlicht in: | Maejo international journal of science and technology 2015-01, Vol.9 (1), p.21-21 |
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| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
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| Online-Zugang: | Volltext |
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| Zusammenfassung: | The nucleus independent chemical shift (NICS) criterion of aromaticity is used to evaluate the aromaticity of a series of poly-2,7-[N]calicenes. The geometry and NICS values of all poly-2,7-[N] calicenes and reference molecules (calicene, bicalicene, benzene, cyclopentadienyl anion and cyclopropenyl cation) are evaluated at the B3LYP/6-31G(d,p) level of computational theory. The NICS data indicate that all poly-2,7-[N]calicenes studied are aromatic, and aromaticity increases as the number of calicene units (N) increases. |
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| ISSN: | 1905-7873 1905-7873 |
| DOI: | 10.14456/mijst.2015.3 |