Theoretical investigation on the kinetics of reaction of methoxyflurane (CH3OCF2CHCl2) with OH radical and its atmospheric impact

Hynniewta, Shemphang; Baidya, Bidisha; Chandra, Asit K.

doi:10.1016/j.comptc.2020.112819

Cited by 1 publication

(4 citation statements)

References 23 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In a recent publication, 20 we examined the conformational analysis of CH 3 OCF 2 CHCl 2 molecules and identified the two most stable conformers, CF1 and CF2. CF1 is the more stable of the two conformers; whereas CF2 is 0.31 kJ mol −1 at M06‐2X/6‐311++G(d,p) and 1.24 kJ mol −1 at CCSD(T)/6‐311++G(d,p) level higher in energy than CF1.…”

Section: Resultsmentioning

confidence: 99%

“… 19 studied the atmospheric oxidation of methoxyflurane by oxidants such as OH radicals, Cl atoms, and O 3 molecules using the FTIR Smog‐chamber technique. The CH 3 OCF 2 CHCl 2 + OH reaction has also been computationally studied by our group 20 . Later Hass et al.…”

Section: Introductionmentioning

confidence: 93%

“…It is important to mention that Hass et al 21 The atmospheric lifetime (τ OH ) of CH 3 OCF 2 CHCl 2 with respect to OH radical is taken from Hynniewta et al 20 GA, global average concentration; GWP, global warming potential; MBL, marine boundary layers.…”

Section: Atmospheric Fate Of C • H 2 Ocf 2 Chcl 2 and Ch3ocf 2 C • Cl...mentioning

confidence: 99%

“…The CH 3 OCF 2 CHCl 2 + OH reaction has also been computationally studied by our group. 20 Later Hass et al 21 also studied the atmospheric degradation of CH 3 OCF 2 CHCl 2 using the same experimental technique. Based on the detection of some key products, they suggested a possible degradation mechanism of CH 3 OCF 2 CHCl 2 .…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Atmospheric chemistry of methoxyflurane: Reaction with Cl atoms and further degradation

Hynniewta

Chandra

2022

Int J of Chemical Kinetics

Self Cite

View full text Add to dashboard Cite

A dual-level direct dynamics technique is used to explore the kinetic properties of the reaction of Cl atoms with methoxyflurane (CH 3 OCF 2 CHCl 2 ). The energy profiles of two reaction channels of the two conformers are refined with the interpolated single-point energies (ISPE) method at the CCSD(T)/M06-2X level. The canonical variational transition state theory (CVT) with a small-curvature tunneling (SCT) correction is used to assess the rate coefficients over a wide temperature range (250-500 K) in order to get accurate results. At a temperature of 296 K, the calculated CVT/SCT rate coefficient k Cl = 2.71 × 10 −13 cm 3 molecule −1 s −1 is found to be in reasonably good agreement with the experimental result. Our calculations demonstrate that CH 3 OCF 2 CHCl 2 + Cl → CH 2 OCF 2 CHCl 2 + HCl (R1) reaction is the key pathway and a prominent conduit for CH 3 OCF 2 CHCl 2 degradation in the troposphere. The atmospheric loss of C • H 2 OCF 2 CHCl 2 and CH 3 OCF 2 C • Cl 2 radicals are discussed. The rate coefficient value of the oxidation of the primary product HC(O)OCF 2 CHCl 2 with the Cl atoms is 1.8 × 10 −14 cm 3 molecule −1 s −1 , and for the first time, the rate coefficient of HC(O)OCF 2 CHCl 2 + OH reaction has also been reported here.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 93%