DFT and ab initio calculations on the reaction between fluorine atoms and the fire suppressant, 2-H heptafluoropropane

Lee EPF; Dyke JM; Chow WK; Chau FT; Mok DKW

Chemical Physics Letters, Vol.417, No.1-3, 256-260, 2006

DOI10.1016/j.cplett.2005.10.013 Export Citation

DFT and ab initio calculations on the reaction between fluorine atoms and the fire suppressant, 2-H heptafluoropropane

Lee EPF, Dyke JM, Chow WK, Chau FT, Mok DKW

Benchmark values for the reaction enthalpy (298 K) and the barrier height(0 K) of the reaction, CF3CHFCF3 + F -> CF3CFCF3 + HF, have been calculated at state-of-the-art ab initio level to be -34.7 +/- 1.0 and -0.9 +/- 0.9 kcal/mole, respectively. The B3LYP, BH&HLYP, BB1K, MPW1K, MPWB1K and TPSS1KCIS functionals and the model method, the integrated molecular orbital + molecular orbital (IMOMO) method, have also been used to study this reaction. (c) 2005 Elsevier B.V. All rights reserved.