Tropospheric Oxidation of 1H‑Heptafluorocyclopentene
(cyc-CF2CF2CF2CFCH−)
with OH Radicals: Reaction Mechanism, Kinetics, and Global Warming
Potentials
Posted on 2021-07-06 - 06:03
Assessment
of the atmospheric chemistry and environmental impact
of 1H-heptafluorocyclopentene (i.e., cyc-CF2CF2CF2CFCH) appears essential before
its wide-scale applications. So, in this present work, we have investigated
the •OH radical-initiated oxidation of cyc-CF2CF2CF2CFCH– using the
density functional theory. We have used M11/6-311++G(d,p) level of
theory for geometry optimization and frequency calculations. The energetics
and rate constant calculations indicate that the pathway concerning
the •OH radical addition reaction with the CC
bond is more favorable than the H- and F-abstraction reactions with
the •OH radical. The canonical transition state
theory has been employed to calculate the rate constant within the
temperature range of 250–450 K and 1 atm pressure. The estimated
overall rate constant value is 7.14 × 10–14 cm3 molecule–1 s–1 at 298.15 K, which agrees well with the previously reported experimental
rate constant value of (5.20 ± 0.09) × 10–14 cm3 molecule–1 s–1 at 298.15 K. Moreover, we have determined the branching ratio percentage
and found that the •OH radical addition reaction
contributes 99.99% to the overall rate constant. The calculated atmospheric
lifetime is 0.44 years. Furthermore, the radiative efficiency (RE)
is determined to be 0.132 W m–2 ppb–1 and the photochemical ozone creation potential (POCPs) is also calculated
as 0.82. Finally, global warming potentials (GWPs) for 20, 100, and
500 years are estimated as 67.77, 18.60, and 5.31, respectively.
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Gogoi, Parineeta; Paul, Subrata; Mishra, Bhupesh Kumar; Gour, Nand Kishor; Deka, Ramesh Chandra (2021). Tropospheric Oxidation of 1H‑Heptafluorocyclopentene
(cyc-CF2CF2CF2CFCH−)
with OH Radicals: Reaction Mechanism, Kinetics, and Global Warming
Potentials. ACS Publications. Collection. https://doi.org/10.1021/acsearthspacechem.1c00124