Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416715 | Journal of Molecular Structure: THEOCHEM | 2010 | 9 Pages |
Abstract
The rate coefficients of hydroxyl radical (OH) reaction with CF3CHFCH2F (HFC-245eb) were computed using G3MP2 and G3B3 theories between 200 and 400 K. Nine different transition states were identified for the title reaction and confirmed by intrinsic reaction coordinate (IRC) calculations. The contributions of all the individual hydrogen atoms in different rotamers for the title reaction were computed and compared with the results obtained by experimental methods and structure activity relationships (SAR). The rate coefficients for the title reaction were computed to be k = (1.57 ± 0.14) Ã 10â13 exp[â(690 ± 26)/T] cm3 moleculeâ1 sâ1at G3MP2, and k = (0.97 ± 0.13) Ã 10â13 exp[â(513 ± 39)/T] cm3 moleculeâ1 sâ1 at G3B3 theories. Theoretically calculated rate coefficients are found to be in good agreement with the experimental results. The tropospheric lifetime of CF3CHFCH2F because of its reaction with OH radicals are computed to be 2.52 and 2.14 years at G3MP2 and G3B3 level of theories, respectively.
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Physical Sciences and Engineering
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Authors
Mohamad Akbar Ali, B. Rajakumar,