Aromaticity of a series of poly-2,7-[N]calicenes

作者：Ratanadachanakin Thawalrat^*; Collier Willard E

来源：Maejo International Journal of Science and Technology, 2015, 9(1): 21-31.

DOI：10.14456/mijst.2015.3

• polycalicenes
• aromaticity
• nucleus independent chemical shift
• B3LYP

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.

• 出版日期2015-4