Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Hydrogen-Atom Abstraction Reaction of CF3CH2OCF3 by Hydroxyl Radical

  • Received : 2010.08.26
  • Accepted : 2010.10.19
  • Published : 2010.12.20
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Abstract

Theoretical investigations are carried out on the title reaction by means of ab-initio and DFT methods. The optimized geometries, frequencies and minimum energy path are obtained at UB3LYP/6-311G(d,p) level. Single point energy calculations are performed at MP2 and MP4 levels of theory. Energetics are further refined by calculating the energy of the species with a modified Gaussian-2 method, G2M(CC,MP2). The rate constant of the reaction is calculated using Canonical Transition State Theory (CTST) utilizing the ab-initio data obtained during the present study and is found to be $5.47{\times}10^{-12}\;cm^3\;molecule^{-1}s^{-1}$ at 298 K and 1 atm.

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