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Comments on “Theoretical investigation on H abstraction reaction mechanisms and rate constants of sevoflurane with the OH radical.” (Chemical Physics Letters 692 (2018) 345–352)
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2018-02-14 , DOI: 10.1016/j.cplett.2018.02.044
Tam V.-T. Mai , Minh v. Duong , Lam K. Huynh

This short communication discusses the role of the newly-found lowest-lying structures of the transition states (∼3.0 kcal/mol lower than those previously reported by Ren et al. (Chem. Phys. Lett. 692 (2018) 345-352), together with the inclusion of the hindered internal rotation correction, in obtaining reliable kinetic data for the hydrogen abstraction from sevoflurane by OH radical. With the new structures and the more rigorous kinetic model, the calculated rate constants agree much better with the experimental data than those suggested by Ren and coworkers.



中文翻译:

评论“对H提取反应机理和七氟醚与OH自由基的速率常数的理论研究。” (化学物理快报692(2018)345–352)

这段简短的交流讨论了过渡态新发现的最低位结构的作用(比Ren等人先前报道的低约3.0 kcal / mol (Chem.Phys.Lett.692(2018)345-352)加上受阻的内部旋转校正,以获得可靠的OH自由基从七氟醚中提取氢的动力学数据,有了新的结构和更严格的动力学模型,计算出的速率常数与实验数据相比要好得多。任和同事建议的那些。

更新日期:2018-02-14
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