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%