《富勒烯[4,6]-C24的BN取代物的结构及其稳定性的理论研究》-毕业论文设计（学术).docVIP

精品 PAGE 精品 摘要 本论文应用拓扑共振能（TRE）和百分拓扑共振能（%TRE）方法对富勒烯[4,6]-C24的BN单取代物、二取代物、多取代物的结构及其稳定性进行了研究。分析了各异构体相对稳定性与杂原子取代位置间的关系，获得了一些取代规则。并对它们的性质进行了预测。研究结果表明：C24及其取代物都具有反芳香性；BN取代反应对C24起稳定化作用；在单取代异构体中，B和N原子取代六元环公共边上的碳原子时所得的C22BN最稳定，芳香性最强；在BN多取代物中以对称取代形成的异构体最为稳定，芳香性最强。 关键词：富勒烯[4,6]-C24;拓扑共振能;百分拓扑共振能;稳定性 Theoretical Study on Structure and Stabilities of [4,6]-C24 and the BN-Deriviatives Abstract The possible structures of substituted fullerenes C22BN formed on the initial C24 cages of D2d symmetries have been systematically investigated by means of topological resonance energy (TRE) method. The relationship between the stabilities of the C22BN isomers and the sites where boron or nitrogen atoms dope at the C24 cage has been discussed. The results show that :C24 and it’s isomers have antiaromaticity; the most stable isomer of C22BN derivative is formed by boron and nitrogen atoms doping at the side of the shared six-membered ring, it have the highest aromaticity. The most stable isomer of C24-2x(BN)x derivative is formed by boron and nitrogen atoms doping symmetrically, it have the highest aromaticity. Key words: Fullerene[4,6]-C24;Topological resonance energy; percentage topological resonance energy; stability 目录 TOC \o 1-4 \h \z \u HYPERLINK \l _Toc230016957 1 绪论 PAGEREF _Toc230016957 \h 1 HYPERLINK \l _Toc230016958 1.1 富勒烯的概念及其研究意义 PAGEREF _Toc230016958 \h 1 HYPERLINK \l _Toc230016959 1.2 [4,6]-C24富勒烯的研究背景 PAGEREF _Toc230016959 \h 2 HYPERLINK \l _Toc230016960 1.3研究内容的确定 PAGEREF _Toc230016960 \h 2 HYPERLINK \l _Toc230016961 2 理论基础和计算方法 PAGEREF _Toc230016961 \h 4 HYPERLINK \l _Toc230016962 2.1 芳香性概念及其判据 PAGEREF _Toc230016962 \h 4 HYPERLINK \l _Toc230016963 2.2 拓扑共振能（TRE） PAGEREF _Toc230016963 \h 4 HYPERLINK \l _Toc230016964 2.3计算方法 PAGEREF _Toc230016964 \h 6 HYPERLINK \l _Toc230016965 3 富勒烯[4,6]-C24的BN取代物 PAGEREF _Toc230016965 \h 7 HYPERLINK \l _Toc230016966 3.1 单BN取代的C22BN异构体的稳定性与取代位置的关系 PAGEREF _Toc230016966 \h 7 HYPERLINK \l _Toc230016967 3.2 BN二取代的C