A study of the aromaticity of the heterofullerene C30X6 and C24X12 (X = B, N) analogs

作者：Abdurishit Paruza; Kerim Ablikim^*; Najmidin Kalbinur; Kalam Horigul; Tawar Tursungul

来源：Monatshefte fur Chemie, 2014, 145(3): 405-409.

DOI：10.1007/s00706-013-1117-1

• Aromaticity
• Fullerenes
• Cage compounds
• Computational chemistry

The aromaticity of the heterofullerene isomers C30X6 and C24X12 (X = B, N), formed from the initial C-36 fullerene with D-6h symmetry, has been investigated using both the topological resonance energy (TRE) and the percentage topological resonance energy (%TRE) methods. Our results obtained by the TRE and %TRE methods were compared with the nucleus-independent chemical shift (NICS) values at the cage center. The local aromaticity was studied using the bond resonance energy (BRE) method and compared with the NICS values of the individual rings. The local aromaticity orderings of the different hexagons were obtained using the BRE method. According to the BRE results, we can predict that the C-C bonds shared by two pentagons are stabilized by the introduction of nitrogen atoms, whereas the C-C bonds shared by two hexagons are destabilized by the introduction of boron atoms. The relative orders of the global and local aromaticity are highly dependent upon the types and numbers of the heteroatoms in the structure.

• 出版日期2014-3
• 单位新疆大学