大学化学 >> 2025, Vol. 40 >> Issue (3): 402-407.doi: 10.12461/PKU.DXHX202406003

所属专题： 自由基化学

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烃自由基结构、稳定性和烷烃氯代反应选择性的理论研究

卫柏同, 郭今心, 刘希功, 朱荣秀, 刘磊   

  1. 山东大学化学与化工学院, 济南 250100
  • 收稿日期:2024-06-03 录用日期:2024-08-13 发布日期:2025-03-19
  • 通讯作者: 朱荣秀, 刘磊 E-mail:rxzhu@sdu.edu.cn;leiliu@sdu.edu.cn
  • 基金资助:
    山东省自然科学基金(ZR2023MB072)；山东大学教育教学改革研究项目(2023Y061和2024Y123)

Theoretical Study on the Structure, Stability of Hydrocarbon Free Radicals and Selectivity of Alkane Chlorination Reaction

Baitong Wei, Jinxin Guo, Xigong Liu, Rongxiu Zhu, Lei Liu   

  1. School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China
  • Received:2024-06-03 Accepted:2024-08-13 Published:2025-03-19
  • Contact: Rongxiu Zhu, Lei Liu E-mail:rxzhu@sdu.edu.cn;leiliu@sdu.edu.cn

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摘要： 碳自由基是有机化学反应中的一类重要活性中间体，研究不同类型碳自由基的结构及稳定性对阐明有机反应机理及反应选择性具有重要意义。本文运用密度泛函理论，探讨了碳自由基的结构及稳定性，旨在帮助学生理解其结构特征及稳定性规律，并为理解相关反应提供坚实的理论基础。此外，我们还深入探讨了烷烃氯代反应的选择性，加强了学生对烷烃自由基取代反应的认识，使他们更全面地掌握这一主题。

关键词: 自由基, 氯代, 反应选择性, 计算化学

Abstract: Carbon radicals are crucial reactive intermediates in organic chemistry. Investigating the structures and stabilities of various carbon radicals is essential for elucidating organic reaction mechanisms and understanding reaction selectivity. In this study, we utilize density functional theory (DFT) to examine the structural characteristics and stability of different alkyl radicals, providing a strong theoretical basis for comprehending related reactions. This research aims to facilitate students’ understanding of the structural features and stability trends of carbon radicals. Furthermore, we delve into the selectivity of alkane chlorination reactions, enhancing students’ comprehension of radical substitution reactions in alkanes and offering a more comprehensive understanding of this topic.

Key words: Free radicals, Chlorination, Reaction selectivity, Computation chemistry