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Aromaticity of a series of poly-2,7-[N]calicenes |
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| รหัสดีโอไอ | |
| Creator | 1. Thawalrat Ratanadachanakin 2. Willard E. Collier |
| Title | Aromaticity of a series of poly-2,7-[N]calicenes |
| Publisher | Maejo University |
| Publication Year | 2558 |
| Journal Title | Maejo International Journal of Science and Technology |
| Journal Vol. | 9 |
| Journal No. | 1 |
| Page no. | 21 |
| Keyword | polycalicenes,aromaticity,nucleus independent chemical shift,B3LYP |
| ISSN | 1905-7873 |
| Abstract | 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. |
