Theoretical Investigation of the gas-phase reactions of (CF3)2CHOCH3 with OH Radical

Kinetics and thermochemistry of the gas-phase reactions between (CF3)2CHOCH3 and OH radical are studied using the G2(MP2) and hybrid density functional model MPWB1 K method. The hydrogen abstraction reaction from the –CH3 group is found to be the dominant reaction channel, whereas hydrogen abstraction from the –CH site become equally important at higher temperature range. The G2(MP2) calculated total rate constant value of 1.88 × 10−13 cm3 molecule−1 s−1 at 298 K is found to be in very good agreement with the experimental value of (2.25 ± 0.04) × 10−13 cm3 molecule−1 s−1. The rate constant value obtained from the MPWB1K method (5.53 × 10−13 cm3 molecule−1 s−1) is found to be somewhat higher than the available experimental result.