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Author(s):   Wu, J.Y.; Liu, J.Y.; Li, Z.S.; Sun, C.C.
Title:   Theoretical study of the reactions of CF3OCHF2 with the hydroxyl radical and the chlorine atom
Journal:   ChemPhysChem
Volume:   5
Page(s):   1336 - 1344
Year:   2004
Reference type:   Journal article
Squib:   2004WU/LIU1336-1344

Reaction:   Pentafluorodimethyl ether + ·Cl → Products
Reaction order:   2
Temperature:   200 - 2000 K
Rate expression:   6.07x10-32 [cm3/molecule s] (T/298 K)-3.43 e-13129 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Comments:   G3(MP2)//B3LYP/6-311G(d,p) plus interpolated single point energies, variational transition state theory with small curvature tunneling corrections, good agreement with experiments (except Huie, et al.) and prior theory, ethalpies of formation also given from isodesmic calculations, citation is wrong - should be volume 9.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 8.88E-35
300 3.07E-34
400 4.27E-34
500 4.37E-34
600 3.96E-34
700 3.40E-34
800 2.85E-34
900 2.37E-34
1000 1.97E-34
1100 1.64E-34
1200 1.37E-34
1300 1.15E-34
1400 9.74E-35
1500 8.29E-35
1600 7.09E-35
1700 6.11E-35
1800 5.28E-35
1900 4.60E-35
2000 4.02E-35