异质富勒烯C26N4的芳香性和动力学稳定性研究

doi:10.12677/JOCR.2017.52016

期刊菜单

异质富勒烯C₂₆N₄的芳香性和动力学稳定性研究
The Study on the Aromaticity and Kinetic Stability of Heterofullerene C₂₆N₄

DOI: 10.12677/JOCR.2017.52016, PDF, HTML, XML, 下载: 1,523 浏览: 3,181 国家自然科学基金支持
作者: 阿依古里•买土送, 阿布力克木•克热木, 卡玛勒别克•吾买尔, 鲁提夫拉•吾守尔：新疆大学化学化工学院，新疆乌鲁木齐市
关键词: 芳香性；异质富勒烯；拓扑共振能(TRE)；键共振能(BRE)；C₂₆N₄；Aromaticity； Heterofullerene； Topological Resonance Energy； Bond Resonance Energy； C₂₆N₄

摘要: 采用拓扑共振能(Topological Resonance Energy, TRE)方法对氮原子插入在C₃₀(D_5h)异构体后形成的异质富勒烯的芳香性进行了研究，分析了氮原子的取代位置和稳定性之间的关系，解释了各种异构体的相对稳定性。最后，用最小键共振能(Minimum Bond Resonance Energy, Min BRE)方法对C₃₀(D_5h)和C₂₆N₄的动力学稳定性进行了研究。研究结果表明，C₃₀(D_5h)在中性状态下，因TRE为负值具有反芳香性，C₂₄N₄所有异构体TRE为正值具有芳香性。Min BRE方法研究结果证明了C₃₀(D_5h)和C₂₆N₄的动力学不稳定性与分子中具有较高反芳香性键直接有关。TRE和min BRE方法研究结果表明，C₂₆N₄各异构体在二价阴离子状态下不仅具有较高的芳香性而且也具有较高的动力学稳定性。

Abstract: The aromaticity of heterofullerene C₂₆N₄ formed on the initial C₃₀ cage of D_5h symmetry have been systematically investigated by the topological resonance energy (TRE). The relationships between the stabilities of the C₂₆N₄ isomers and the sites where nitrogen atoms dope at the C₃₀ cage have been discussed. The kinetic stability of C₃₀(D_5h), C₂₆N₄ isomers were examined by the minimum bond resonance energy (min BRE) model. The min BRE model results show that kinetic instability of these compounds are closely related to the existence of highly reactive substructures in the molecule. Both the TRE and min BRE results show that the C₂₄N^2-₄ isomers were found to not only have aromaticity but also have large kinetic stability.

文章引用：阿依古里•买土送, 阿布力克木•克热木, 卡玛勒别克•吾买尔, 鲁提夫拉•吾守尔. 异质富勒烯C₂₆N₄的芳香性和动力学稳定性研究[J]. 有机化学研究, 2017, 5(2): 120-127. https://doi.org/10.12677/JOCR.2017.52016

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