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

► First detail theoretical study using ab initio and DFT theory. ► Potential energy surface of the reaction shows an indirect mechanism with the involvement of pre- and post-reaction complexes. ► Total rate constant and rate constants for each channel are reported in a wide temperature range of 250-1000 K. ► Calculated rate constant values are in good agreement with the available experimental results. ► Thermochemistry of the reaction is also reported.