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Author(s):   Andersen, 0; Hurley, M.D.; Ball, J.C.; Schneider, W.F.; Wallington, T.J.; Nielsen, O.J.
Title:   CF3CH(ONO)CF3: Synthesis, IR spectrum, and use as OH radical source for kinetic and mechanistic studies
Journal:   Int. J. Chem. Kinet.
Volume:   35
Page(s):   159 - 165
Year:   2003
Comments:   ABSTRACT: The synthesis, IR spectrum, and first-principles characterization ofCF3CH(ONO)CF3 as well as its use as an OH radical source in kinetic and mechanisticstudies are reported. CF3CH(ONO)CF3 exists in two conformers corresponding to rotationabout the RCO NO bond. The more prevalent trans conformer accounts for the prominent IRabsorption features at frequencies (cm?1) of 1766 (N=O stretch), 1302, 1210, and 1119 (C-Fstretches), and 761 (O-N-O bend); the cis conformer contributes a number of distinct weakerfeatures. CF3CH(ONO)CF3 was readily photolyzed using fluorescent blacklamps to generateCF3C(O)CF3 and, by implication, OH radicals in 100% yield. CF3CH(ONO)CF3 photolysis is aconvenient source of OH radicals in the studies of the yields of CO, CO2, HCHO, and HC(O)OHproducts which can be difficult to measure using more conventional OH radical sources (e.g.,CH3ONO photolysis). CF3CH(ONO)CF3 photolysis was used to measure k(OH + C2H4)/k(OH+ C3H6) = 0.29 ± 0.01 and to establish upper limits of 16 and 6% for the molar yields of COand HC(O)OH from the reaction of OH radicals with benzene in 700 Torr of air at 296 K.
Reference type:   Journal article
Squib:   2003AND/HUR159-165

Associated entries:

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Rate expression:  k(T) = A (T/298 K)n e-Ea/RT
Rate expression units:
First order:  s-1
Second order:  cm3/molecule s
Third order:  cm6/molecule2 s
R = 8.314472 J / mole K
Energy Units J   Molecular Units Molecule
Pressure Units bar   Temperature Units K
Base Volume Unit cm   Reference Temperature 298.0
Evaluation Temperature 298.0

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Plot   Squib   Reaction   Temp [K]   A   n   Ea [J/mole]   k(298.00 K)   Order
  2003AND/HUR159-165   C2H4 + ·OH → Products  296   0.29              2
  Reference reaction:  CH3CH=CH2 + ·OH → Products 2

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