Issue 46, 2009

The reaction between propene and hydroxyl

Abstract

Stationary points on the C3H7O potential energy surface relevant to the title reaction are calculated employing RQCISD(T)/cc-pV∞Z//B3LYP/6-311++G(d,p) quantum chemical calculations. Rate coefficients at 50–3000 K temperature and from zero to infinite pressure are calculated using an RRKM-based multiwell master equation. Due to the topography of the entrance channel an effective two-transition-state model is used to calculate accurate association rate coefficients. Our calculations are in excellent agreement with the available experimental data. We predict ∼5% vinyl alcohol branching above 1000 K, the allyl radical formation being the main channel at high temperatures.

Graphical abstract: The reaction between propene and hydroxyl

Supplementary files

Article information

Article type
Paper
Submitted
31 Jul 2009
Accepted
17 Sep 2009
First published
13 Oct 2009

Phys. Chem. Chem. Phys., 2009,11, 11040-11053

The reaction between propene and hydroxyl

J. Zádor, A. W. Jasper and J. A. Miller, Phys. Chem. Chem. Phys., 2009, 11, 11040 DOI: 10.1039/B915707G

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