Citation: CUI Xiao-Ying, JIA Jian-Feng, YANG Bin-Sheng, WU Hai-Shun. Stability Comparison between (BCO)12 and (CH)12 by Ring Strain Analysis[J]. Acta Physico-Chimica Sinica, 2009, 25(12): 2501-2506. doi: 10.3866/PKU.WHXB20091205
(BCO)12与(CH)12稳定性的环张力分析
English
Stability Comparison between (BCO)12 and (CH)12 by Ring Strain Analysis
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
扫一扫看文章
计量
- PDF下载量: 1168
- 文章访问数: 2871
- HTML全文浏览量: 50
下载:
