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

Àngels González-Lafont, José M. Lluch, Adrián Varela-Álvarez, José A. Sordo

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2 Citations (Scopus)

Abstract

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.
Original languageEnglish
Pages (from-to)2768-2777
JournalJournal of Physical Chemistry A
Volume114
Issue number8
DOIs
Publication statusPublished - 4 Mar 2010

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