Acta Chimica Sinica ›› 2012, Vol. 0 ›› Issue (05): 585-590 .DOI: 10.6023/A1106104 Previous Articles     Next Articles

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王苏川a, 李军a, 朱权a, 李泽荣b, 李象远a   

  1. a 四川大学化工学院 成都 610065;
    b 四川大学化学学院 成都 610064
  • 投稿日期:2011-06-10 修回日期:2011-10-10 发布日期:2012-03-17
  • 通讯作者: 朱权
  • 基金资助:

    国家自然科学基金(Nos. 91016002, 20903067)和留学回国人员科研启动基金(No. 20111139-10-10)资助项目.

Investigations on the Kinetics for the Reaction Class of Hydrogen Abstractions from Substituted Cyclohexane by Hydrogen Atom

Wang Suchuana, Li Juna, Zhu Quana, Li Zerongb, Li Xiangyuana   

  1. a College of Chemical Engineering, Sichuan University, Chengdu 610065;
    b College of Chemisitry, Sichuan University, Chengdu 610064
  • Received:2011-06-10 Revised:2011-10-10 Published:2012-03-17
  • Supported by:

    Project supported by the National Natural Science Foundation of China (Project Nos. 91016002, 20903067) and the Ministry of Education Returned Scientific Research Foundation (Project No. 20111139-10-10).

This work presents an application of the reaction class transition state theory (RC-TST) to predict kinetics parameters for hydrogen abstraction reactions of the substituted cyclohexane. All parameters for the RC-TST method of this reaction class were derived from the 14 representative reactions in this class. And the linear energy relationship (LER) was also established. The rate constants for selected reactions predicted by the RC-TST/LER are in good agreement with those calculated with TST/Eckart method. Compared with results from the TST/Eckart calculations, the RC-TST/LER method is found to be quite efficient and time-saving.

Key words: cyclohexane, hydrogen abstraction, reaction class transition state theory, rate constant, linear energy relationship