Cao Chenzhong, Liu Li. Evaluation of Rate Constants in the Reactions of Hydroxyl Radical with Alkanes[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 707-714. doi: 10.1088/1674-0068/18/5/707-714
Citation: Cao Chenzhong, Liu Li. Evaluation of Rate Constants in the Reactions of Hydroxyl Radical with Alkanes[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 707-714. doi: 10.1088/1674-0068/18/5/707-714

Evaluation of Rate Constants in the Reactions of Hydroxyl Radical with Alkanes

doi: 10.1088/1674-0068/18/5/707-714
Funds:  Project supported by the National Natural Science Foundation of China (20172043, 20472019) and Hunan Province Education Commission (04A015).
  • Received Date: 2004-08-28
  • Activation energy of hydroxyl radical OH reacting with alkanes was estimated from the quantitative relation between the bond dissociation energy (BDE) of Ri-H and the polarizability effect index (PEI) of alkyl radical Ri. Preexponential factor A in Arrhenius expression quantitatively was related to the topological steric effect index (TSEI) of alkyl radical Ri. The research results show that three parameters, PEI, TSEI and temperature T, can be used to quantify the activity of hydroxyl radical reacting with primary, secondary and tertiary carbonhydrogen bonds in alkane. The expression can accuratly evaluate the activity of C-H bonds. Moreover, the PEI and TSEI of alkyl radical Ri can be correlated quantitatively with the reaction absolute and relative rates of alkanes and cyclanes with hydroxyl radicals at various temperatures. The predicted rate constants are in good agreement with the experimental ones.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Evaluation of Rate Constants in the Reactions of Hydroxyl Radical with Alkanes

doi: 10.1088/1674-0068/18/5/707-714
Funds:  Project supported by the National Natural Science Foundation of China (20172043, 20472019) and Hunan Province Education Commission (04A015).

Abstract: Activation energy of hydroxyl radical OH reacting with alkanes was estimated from the quantitative relation between the bond dissociation energy (BDE) of Ri-H and the polarizability effect index (PEI) of alkyl radical Ri. Preexponential factor A in Arrhenius expression quantitatively was related to the topological steric effect index (TSEI) of alkyl radical Ri. The research results show that three parameters, PEI, TSEI and temperature T, can be used to quantify the activity of hydroxyl radical reacting with primary, secondary and tertiary carbonhydrogen bonds in alkane. The expression can accuratly evaluate the activity of C-H bonds. Moreover, the PEI and TSEI of alkyl radical Ri can be correlated quantitatively with the reaction absolute and relative rates of alkanes and cyclanes with hydroxyl radicals at various temperatures. The predicted rate constants are in good agreement with the experimental ones.

Cao Chenzhong, Liu Li. Evaluation of Rate Constants in the Reactions of Hydroxyl Radical with Alkanes[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 707-714. doi: 10.1088/1674-0068/18/5/707-714
Citation: Cao Chenzhong, Liu Li. Evaluation of Rate Constants in the Reactions of Hydroxyl Radical with Alkanes[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 707-714. doi: 10.1088/1674-0068/18/5/707-714

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