Bulletin of the Korean Chemical Society

  • 제31권12호
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  • Pages.3718-3722
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  • 2010
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Hydrogen-Atom Abstraction Reaction of CF3CH2OCF3 by Hydroxyl Radical

  • 투고 : 2010.08.26
  • 심사 : 2010.10.19
  • 발행 : 2010.12.20
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초록

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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피인용 문헌

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  3. A computational perspective on the kinetics and thermochemistry of the gas phase reactions of 1, 1-dichlorodimethylether (DCDME) with OH radical at 298 K vol.112, pp.11, 2014, https://doi.org/10.1080/00268976.2013.842008
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  5. Theoretical investigation of the atmospheric chemistry of methyl difluoroacetate: reaction with Cl atoms and fate of alkoxy radical at 298 K vol.25, pp.5, 2014, https://doi.org/10.1007/s11224-014-0425-3
  6. Theoretical studies on atmospheric chemistry of HFE-347mcc3: reactions with OH radicals and Cl atoms vol.27, pp.10, 2014, https://doi.org/10.1002/poc.3340
  7. Theoretical study on the kinetics and branching ratios of the gas phase reactions of 4,4,4-trifluorobutanal (TFB) with OH radical in the temperature range of 250-400K and atmospheric pressure vol.154, pp.None, 2013, https://doi.org/10.1016/j.jfluchem.2013.06.015