Acta Chimica Sinica ›› 2007, Vol. 65 ›› Issue (9): 841-846. Previous Articles     Next Articles

Original Articles

C36CH2各种可能异构体芳香性的研究

阿布力克木•克热木   

  1. (新疆大学化学化工学院 乌鲁木齐 830046)
  • 投稿日期:2006-07-14 修回日期:2007-01-22 发布日期:2007-05-14
  • 通讯作者: 阿布力克木•克热木

Study on the Aromaticity of All Possible C36CH2 Isomers

Ablikim Kerim   

  1. (College of Chemistry and Chemical Engineering, Xinjiang University, Urumqi 830046)
  • Received:2006-07-14 Revised:2007-01-22 Published:2007-05-14
  • Contact: ABLIKIM•Kerim

Topological resonance energy (TRE) and bond resonance energy (BRE) methods were applied to all the open structure isomers (both cations and anions) of C36CH2 to investigate their aromaticity. The calculations show that stabilities of C36CH2 isomers are closely associated with the BRE of D6h and D2d cages. Among the D6h and D2d isomers of C36, the most stable isomers are those with the CH2 added to the 5-5 bond. C36CH2 cations have antiaromaticity with negative resonance energy, whereas C36CH2 anions have aromaticity with positive resonance energy. It was theoretically predicted that polyvalent anions of C36CH2 had high stability and aromaticity.

Key words: topological resonance energy method, bond resonance energy, aromaticity, C36, C36CH2