The reaction between propene and hydroxyl

Physical Chemistry Chemical Physics : PCCP
Judit ZádorJames A Miller

Abstract

Stationary points on the C(3)H(7)O potential energy surface relevant to the title reaction are calculated employing RQCISD(T)/cc-pVinfinityZ//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 approximately 5% vinyl alcohol branching above 1000 K, the allyl radical formation being the main channel at high temperatures.

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Citations

Nov 5, 2010·Journal of the American Chemical Society·Steve Scheiner, Tapas Kar
Aug 13, 2010·The Journal of Physical Chemistry. a·Subith S VasuJames A Miller
Aug 9, 2011·The Journal of Physical Chemistry. a·Judit ZádorJames A Miller
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