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Kinetics of the hydrogen abstraction ROH + H → RO• + H2 reaction class

✍ Scribed by Artur Ratkiewicz; Thanh N. Truong

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
534 KB
Volume
42
Category
Article
ISSN
0538-8066

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✦ Synopsis

Abstract

This paper presents an application of the reaction class transition state theory (RC‐TST) to predict thermal rate constants for the hydrogen abstraction ROH + H → RO^•^ + H~2~ reaction class, where R is an alkyl group. We have derived all parameters for the RC‐TST method for this reaction class from rate constants of 19 representative reactions, coupling with linear energy relationships (LERs) and the barrier height grouping (BHG) approach. Error analyses indicate that the RC‐TST/LER, where only reaction energy is needed, and RC‐TST/BHG, where no other information is needed, can predict rate constants for any reaction in this reaction class with satisfactory accuracy for combustion modeling. Specifically for this reaction class, the RC‐TST/LER method has less than 25% systematic errors in the predicted rate constants, whereas the RC‐TST/BHG method has less than 35% error when compared to explicit rate calculations. © 2010 Wiley Periodicals, Inc. Int J Chem Kinet 42: 414–429, 2010

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