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dc.contributor.authorTammarat Piansawanen_US
dc.contributor.authorNawee Kungwanen_US
dc.contributor.authorSiriporn Jungsuttiwongen_US
dc.description.abstractKinetics of the hydrogen abstraction reaction of the class alkane + Cl → alkyl + HCl was studied using reaction class transition state theory (RC-TST) combined with linear energy relationships (LERs). The thermal rate coefficients for the reference reaction of ethane + Cl → ethyl + HCl, calculated by the microcanonical variational transition state theory (μVT) incorporating small curvature tunneling (SCT), were taken from the literature. All necessary parameters were derived from density functional theory (DFT) calculations for a representative set of 29 reactions involving a range of hydrocarbons. Direct comparison to available experimental data reveals that the RC-TST/LER can predict rate coefficients for any reaction in the reaction class with acceptable accuracy. For the two test reactions outside of the representative set, our derived rate coefficients were in reasonable agreement with available data. Furthermore, our analyses indicate that RC-TST/LER gave systematic errors of less than 25% when compared to TST with one-dimensional Eckart tunneling approximation rate coefficients. © 2013 Elsevier B.V.en_US
dc.subjectBiochemistry, Genetics and Molecular Biologyen_US
dc.subjectPhysics and Astronomyen_US
dc.titleApplication of the reaction class transition state theory to the kinetics of hydrogen abstraction reactions of alkanes by atomic chlorineen_US
article.title.sourcetitleComputational and Theoretical Chemistryen_US
article.volume1011en_US Mai Universityen_US Rajathanee Universityen_US
Appears in Collections:CMUL: Journal Articles

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