Canonical variational transition-state theory study of the CF3CHFCH2F + OH reaction.
Variational transition-state theory rate constants with multidimensional tunneling contributions using the small curvature method have been calculated for the CF(3)CHFCH(2)F (HFC-245eb) + OH reaction over a temperature range from 200 to 800 K. The mPW1B95-41.0 hybrid functional, parametrized by Albu and Swaminathan to generate theoretical rate constants nearly identical to the experimental values for the CH(3)F + 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 CF(3)CH(2)CH(3) + OH reaction. Fourteen different reaction channels have been explored, all of them with significant contributions to the global rate constants.
Departament de Química, Universitat Autónoma de Barcelona, 08193 Bellaterra, Barcelona, Spain. angels@klingon.uab.es
Angels
A
González-Lafont
José M
JM
Lluch
Adrián
A
Varela-Alvarez
José A
JA
Sordo