Regularities in Arrhenius parameters for rate constants of abstraction reactions of hydroxyl radical with C-H bonds

被引：20

作者：

DeMore, WB

机构：

[1] Fallbrook, CA 92028

来源：

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY | 2005年 / 176卷 / 1-3期

关键词：

hydroxyl; abstraction; CH3CN; CF3CH2Cl;

D O I：

10.1016/j.jphotochem.2005.07.015

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

For compounds with a single type of C-H bond, it is shown that the Arrhenius parameters E/R and the A-factor for OH abstraction reactions can be reliably predicted from k(298 K), based on relationships derived from selected literature data. The principal criterion for selection is that the data shall have been verified by both absolute and relative rate measurements. Predictions are compared to tabulated data in recent NASA data evaluations, showing for the most part good agreement. In two of the cases where discrepancies exist, the OH reactions with CH3CN and CF3CH2Cl (HCFC-133a), new relative rate data are presented which show improved agreement with predictions. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：129 / 135

页数：7

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