| 李玲丽,高兴发.化学通报,2020,83(4):356-359. |
| sp2碳分子π电子构型和富勒醇结构模型 |
| π-Electron Configurations of sp2-Carbon Molecules and Structural Models of Fullerenols |
| 投稿时间：2019-12-20 修订日期：2019-12-31 |
| DOI： |
| 中文关键词: 富勒醇 多加成反应 π-共轭 化学稳定性 Clar模型 |
| 英文关键词:Fullerenols Multiaddition reaction π-conjugation Chemical stability Clar model |
| 基金项目:国家自然科学基金项目（21773095，21373226）和科技部973计划项目（2012CB934001）资助 |
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| 中文摘要: |
| 本文介绍了笔者课题组对富勒醇（含内嵌金属富勒醇）结构的理论研究结果。改进了传统Clar模型，使之可预测含杂原子、加成基团及配位金属的sp2碳分子体系的化学稳定性，从而发展了富勒醇化学稳定性规则。利用该规则预测了化学稳定的富勒醇分子表面官能团的分布位置。通过计算和实验相结合的方法鉴定了富勒醇表面官能团的种类，建立了富勒醇的准确结构模型。编写了可自动筛选化学稳定的富勒醇分子结构的计算机程序。研究结果也可为其他sp2碳材料多加成衍生物的结构预测提供参考。 |
| 英文摘要: |
| In this paper, our theoretical studies on the structures of fullerenols (including endohedral metallofullerenols) are reviewed. The traditional Clar model was innovated to predict chemical stabilities for sp2-carbon molecules containing heteroatoms, functional groups, and metals. Based on these results, the rule of chemical stability for fullerenols was developed. Using this stability rule, the distributions of functional groups of chemically stable fullerenols were predicted. By the combination of calculations and experiments, the species of functional groups of fullerenols were further characterized, and the precision structural models for fullerenols were established. A computer program was further written to automatically screen fullerenol structures with high chemical stabilities. The results will also help predict structures for the multi-addition derivatives of other sp2 carbon materials. |
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