Density functional theory direct dynamics study on the hydrogen abstraction reaction of CF3CHFCF3+OH→CF3CFCF3+H2O

The hydrogen abstraction reaction CF3CHFCF3+OH has been studied by a dual-level direct dynamics method. The variational transition state calculations are performed with small curvature tunneling (SCT), and the interpolated single-point energies (ISPE) approach is employed to correct the classical energy profile. The rate constants are evaluated at the B3LYP/6-311++G(3df, 2p)//B3LYP/6-311G(d, p) level over the temperature range of 270–2000 K. The calculated results show reasonable agreement with the available experimental data in the 270–463 K range. It is found that the variational effect is significant for this reaction, and the tunneling effect is smaller.