Acta Phys. -Chim. Sin. ›› 2009, Vol. 25 ›› Issue (12): 2501-2506.doi: 10.3866/PKU.WHXB20091205

• ARTICLE • Previous Articles     Next Articles

Stability Comparison between (BCO)12 and (CH)12 by Ring Strain Analysis

CUI Xiao-Ying, JIA Jian-Feng, YANG Bin-Sheng, WU Hai-Shun   

  1. Institute of Molecular Science, Shanxi University, Taiyuan 030006, P. R. China; School of Chemistry and Materials Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China
  • Received:2009-06-08 Revised:2009-09-01 Published:2009-11-27
  • Contact: WU Hai-Shun


Based on the B3LYP method of density functional theory, a stability comparison between the 10 isomers of isolobal (BCO)12 and (CH)12, which comprise three-membered, four-membered, five-membered, and six-membered rings, was undertaken. Ring strain analysis indicates that the three-membered ring can stabilize the boron carbonyl cage while the four-membered ring destabilizes it. For the hydrocarbon cage, the five-membered ring is most stable. Electronic difference density analysis reveals that the three-membered rings of the boron carbonyl cage have different electronic structures from those of the hydrocarbon cage. Therefore, they have different ring strains. Nucleus-independent chemical shifts (NICS) analysis indicates that σ-aromaticity can affect the stabilities of (BCO)12 and (CH)12 cages although this is not decisive.

Key words: Stability, Boron carbonyl, Hydrocarbon cage, Strained ring, Nucleus-independent chemical shift


  • O641