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- Title
Aromaticity of a series of poly-2,7-[N]calicenes.
- Authors
Thawalrat Ratanadachanakin; Collier, Willard E.
- 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.
- Subjects
AROMATICITY; CHEMICAL shift (Nuclear magnetic resonance); CHEMICAL derivatives; CYCLOPROPENYLIDENE; AROMATIC compounds
- Publication
Maejo International Journal of Science & Technology, 2015, Vol 9, Issue 1, p21
- ISSN
1905-7873
- Publication type
Article
- DOI
10.14456/mijst.2015.3