Aromaticity of various possible isomers of C36X(X = O, NH, S)

作者：Kerim A^*

来源：Chemical Journal of Chinese Universities, 2006, 27(3): 488-493.

• topological resonance energy method
• fullerene
• C36
• aromaticity

The topological resonance energy method was applied to all the open structure isomers( both cations and anions) of C-36 X ( X = O, NH, S) to investigate their aromaticity. The calculation results show that: (1) the aromaticity of C36X are higher than C-36. (2) The C36X cations with negative resonance energies are predicted to be antiaromatic, whereas the C36X anions with positive resonance energies possess aromatic character. (3) Among the D-6h and D-2d isomers of C-36, the most stable members are those with heteroatoms X added to the 5-5 bond. The possible way for preparing stable metallofullerenes from the anions of C-36 X is discussed. The aromaticity of C36X cations and anions are interpreted.

• 出版日期2006-3-10
• 单位新疆大学