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Author(s):   Gindulyte, A.; Massa, L.; Banks, B.A.; Miller, S.K.R.
Title:   Direct C-C Bond Breaking in the Reaction of O(3P) with Flouropolymers in Low Earth Orbit
Journal:   J. Phys. Chem. A
Volume:   106
Page(s):   5463 - 5467
Year:   2002
Reference type:   Journal article
Squib:   2002GIN/MAS5463-5467

Reaction:   O(3P) + C2F6·CF3 + CF3O
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Barrier height only calculated
Comments:   No elementary rate data are reported. Ab initio calculations are used to predict activation energies for chain breaking reactions of O(3P) attack on a series of perfluorinated alkanes. Calculated activation energies are in the range of 67 - 99 kcal/mol and follow the order C2F6 > C3F8 > C5F12. Density functional theory gives significantly lower activation energies than Hartree-Fock methods.

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