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在文献[10]的基础上,进一步考虑了同系列烷烃热裂解基元反应动力学参数logA与反应活性指标间的关系。预测的E_a、logA与文献〔14〕数据最大相对误差不超过4%。讨论了本文计算的活性指标与Taft取代基常数σ ̄*、诱导效应指数I间的关系。结果表明化学反应速率常数与结构参量间线性关系的存在,是其动力学参数E_a、logA与这些结构参量存在线性关系时的推论。本文所提出的预测方法亦可用于其它机理已知的反应过程,具有广泛的适应性。
Based on the literature [10], the relationship between the kinetic parameters logA and the reactivity index of the pyrolytic units of paraffins was further considered. The predicted maximum relative error between E_a, logA and [14] data does not exceed 4%. The relationship between the activity index and the Taft substituent constant σ ~ * and the induction effect index I was discussed. The results show that the existence of a linear relationship between the chemical reaction rate constant and the structural parameters is a corollary of the linear relationship between the kinetic parameters E_a, logA and these structural parameters. The prediction method proposed in this paper can also be used in other reaction processes with known mechanism and has a wide range of adaptability.