Investigations on the Kinetics for the Reaction Class of Hydrogen Abstractions from Substituted Cyclohexane by Hydrogen Atom
Investigations on the Kinetics for the Reaction Class of Hydrogen Abstractions from Substituted Cyclohexane by Hydrogen Atom
复制标题
氢原子取代环己烷夺氢反应类动力学研究
DOI：
10.6023/a1106104
复制
发表时间：
2012
影响因子：
2.5
通讯作者：
Li Xiangyuan
中科院分区：
文献类型：
--
作者：
Wang Suchuan;Li Jun;Zhu Quan;Li Zerong;Li Xiangyuan
应用反应类过渡态理论(RC-TST)对取代环己烷的抽氢反应动力学参数进行了预测。从这类反应中的14个典型反应导出了RC-TST方法的所有参数，并建立了线性能量关系(LER)。用RC-TST/LER方法预测的反应速率常数与用TST/ECKART方法计算的结果吻合较好。与TST/ECKART方法的计算结果相比，RC-TST/LER方法是非常有效和节省时间的。
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.