Canonical variational transition-state theory study of the CF ₃CHFCH₂F + OH reaction

Variational transition-state theory rate constants with multidimensional tunneling contributions using the small curvature method have been calculated for the CF3CHFCH2F (HFC-245eb) + OH reaction over a temperature range from 200 to 800 K. The mFW1B95-41.0 hybrid functional, parametrized by Albu and Swaminathan to generate theoretical rate constants nearly identical to the experimental values for the CH3F + OH reaction, has been used in conjunction with the 6-31+G(d,p) basis set to explore the potential energy surface of the title reaction. The functional provides results within the limits of chemical accuracy, supporting the conclusions about transferability of a previous study on the CF3CH2CH 3 + OH reaction. Fourteen different reaction channels have been explored, all of them with significant contributions to the global rate constants. © 2010 American Chemical Society.