物理化学学报2009，Vol.25Issue(12)：2501-2506,6.
(BCO)_(12)与(CH)_(12)心稳定性的环张力分析
Stability Comparison between(BCO)_(12) and(CH)_(12) by Ring Strain Analysis
摘要
Abstract
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.关键词
稳定性/羰基硼/碳氢笼/张力环/核独立化学位移Key words
Stability/ Boron carbonyl/ Hydrocarbon cage/ Strained ring/ Nucleus-independent chemical shift分类
化学化工引用本文复制引用
崔小英,贾建峰,杨斌盛,武海顺..(BCO)_(12)与(CH)_(12)心稳定性的环张力分析[J].物理化学学报,2009,25(12):2501-2506,6.基金项目
The project was supported by the National Natural Science Foundation of China(20871077).国家自然科学基金(20871077)资助项目 （20871077）
