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| - Experimental and Theoretical Study of the Carbon-13 and Deuterium Kinetic Isotope Effects in the Cl and OH Reactions of CH3F
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| Abstract
| - A laser flash photolysis−resonance fluorescence technique has been employed to determine absolute rate coefficients for the CH3F + Cl reaction in N2 bath gas in the temperature range of 200−700 K and pressure range of 33−133 hPa. The data were fitted to a modified Arrhenius expression k(T) = 1.14 × 10−12 × (T/298)2.26 exp{−313/T}. The OH and Cl reaction rates of 13CH3F and CD3F have been measured by long-path FTIR spectroscopy relative to CH3F at 298 ± 2 K and 1013 ± 10 hPa in purified air. The FTIR spectra were fitted using a nonlinear least-squares spectral fitting method including line data from the HITRAN database and measured infrared spectra as references. The relative reaction rates defined by α = klight/kheavy were determined to be kOH+CH3F/kOH+CD3F = 4.067 ± 0.018, kOH+CH3F/kOH+13CH3F = 1.067 ± 0.006, kCl+CH3F/kCl+CD3F = 5.11 ± 0.07, and kCl+CH3F/kCl+13CH3F = 1.016 ± 0.006. The carbon-13 and deuterium kinetic isotope effects in the OH and Cl reactions of CH3F have been further investigated by quantum chemistry methods and variational transition state theory.
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| Alternative Title
| - Kinetic Isotope Effects in the Reactions of CH3F
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