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Detailed Kinetics of Hydrogen Abstraction from trans-Decalin by OH Radicals: The Role of Hindered Internal Rotation Treatment

Abstract

In this study, the detailed kinetic mechanism of the trans-decalin + OH reaction is firstly investigated for a wide range of conditions (i.e., T = 200 – 2000 K & P = 0.76 – 76000 Torr) using the M06-2X/aug-cc-pVTZ level and stochastic Rice–Ramsperger–Kassel–Marcus based master equation (RRKM-ME) rate model, including corrections of the hindered internal rotor (HIR) and tunneling effects. Our predicted global rate constant excellently matches with the scarce experimental measurement (Int. J. Chem. Kinet., 1983, 15, 37). The H-abstraction channel from Cα of trans-decalin is found dominant at low temperatures. Also, U-shaped temperature-dependent behaviors and slightly positive pressure-dependence at low temperature (e.g., T ≤ 400 K & P = 760 Torr) of the total rate constants are observed. Detailed analysis reveals that the HIR treatment is essential to capture the kinetic behaviors while the tunneling correction only plays a minor role.

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Article information


Submitted
14 Aug 2020
Accepted
06 Oct 2020
First published
09 Oct 2020

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
Article type
Paper

Detailed Kinetics of Hydrogen Abstraction from trans-Decalin by OH Radicals: The Role of Hindered Internal Rotation Treatment

T. V.-T. Mai and L. K. Huynh, Phys. Chem. Chem. Phys., 2020, Accepted Manuscript , DOI: 10.1039/D0CP04314A

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