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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 shu

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

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 Date: 8 June 2009
Available Online: 20 October 2009

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.
- Stability,
- Boron carbonyl,
- Hydrocarbon cage,
- Strained ring,
- Nucleus-independent chemical shift
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沈阳化工大学材料科学与工程学院沈阳 110142

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

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通讯作者: 陈斌, bchen63@163.com

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