异质富勒烯C_(26)BN各种可能异构体的芳香性和动力学稳定性研究  

The study on the aromaticity and kinetic stability of all possible heterofullerene C_(26)BN isomers

作　　者：阿布力米提·阿布都卡德尔[1] 海力前木·卡地尔[2] 阿克木·色孜地汗[2] 阿布力克木·克热木[1] 

机构地区：[1]新疆大学化学化工学院,乌鲁木齐绿色催化与合成技术重点实验室 [2]新疆伊犁师范学院化学与生物科学学院,新疆维吾尔自治区伊犁835000

出　　处：《计算机与应用化学》2013年第5期467-472,共6页Computers and Applied Chemistry

基　　金：国家自然科学基金资助项目(21262037);乌鲁木齐市科技计划项目(H101133001)

摘　　要：用拓扑共振能(TRE)和百分拓扑共振能(%TRE)方法,对由富勒烯C_(28)(T_d)产生的C_(26)BN各种可能异构体和它们阴离子的芳香性进行了研究。探讨了C_(26)BN异构体稳定性与杂原子取代位置间的关系。最后,用最小键共振能(min BRE)方法对C_(28)(T_d)和C_(26)BN分子离子的动力学稳定性进行了研究。研究结果表明C_(28)(T_d)和C_(26)BN在中性状态下,因TRE为负值被预测为具有反芳香性。Min BRE方法研究结果证明了C_(28)(T_d)和C_(26)BN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,C_(28)^(4-)和C_(26)BN^(4-)各异构体不仅具有较高的芳香性而且也有较高的动力学稳定性。The aromaticity of all possible isomers and their molecular ions of heterofullerene C26BN formed on the initial C2s cage of Td symmetry have been systematically investigated by the topological resonance energy （TRE） and percentage topological resonance energy （%TRE） methods. The relationships between the stabilities of the C26BN isomers and the sites where boron or nitrogen atoms dope at the C2s cage have been discussed. The kinetic stability of C2s（Td）, C26BN isomers and their molecular ions 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 C28^4 and C26BN4- isomers were found to not only have aromaticity but also have large kinetic stability. Keywords： fullerene, C26BN, aromaticity, resonance energy, kinetic stability

关 键 词：富勒烯 异质富勒烯 C_(26)BN 芳香性 共振能 动力学稳定性 

分 类 号：O641[理学—物理化学] O643.1[理学—化学]