期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 116, 期 25, 页码 6643-6654出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp3018265
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资金
- Gaussian 09 program [G33-03]
Kinetics of the beta-scission in alkyl radical reaction class was studied using the reaction class transition state theory (RC-TST) combined with the linear energy relationship (LER) and the barrier height grouping (BHG) approach. All necessary parameters were derived from first-principle density functional calculations for a representative set of 21 reactions. Different error analyses and comparisons with available literature data were made. Direct comparison with available experimental data indicates that the RC-TST/LER, where only reaction energy is needed, can predict rate constants for any reaction in this reaction class with excellent accuracy. Specifically for this reaction class, the RC-TST/LER method has less than 60% systematic errors on average in the predicted rate constants when compared to explicit rate calculations.
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